WorldWideScience

Sample records for atomic hydrogen adsorbate

  1. 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

    2015-12-21

    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 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.

  2. 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.

  3. STM observation of the chemical reaction of atomic hydrogen on the N-adsorbed Cu(001) surface

    Science.gov (United States)

    Hattori, Takuma; Yamada, Masamichi; Komori, Fumio

    2017-01-01

    Chemical reaction of atomic hydrogen with the N-adsorbed Cu(001) surfaces was investigated at room temperature by scanning tunnel microscopy. At the low exposure of atomic hydrogen, it reacted with the N atoms and turned to be the NH species on the surface. The reaction rate is proportional to the amount of the unreacted N atoms. By increasing the exposure of atomic hydrogen from this condition, the amount of nitrogen species on the surface decreased. This is attributed to the formation of ammonia and its desorption from the surface. The NH species on the surface turn to NH3 through the surface NH2 species by atomic hydrogen. Coexistence of the clean Cu surface enhances the rate of ammonia formation owing to atomic hydrogen migrating on the clean surface.

  4. Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Chohan, Urslaan K.; Jimenez-Melero, Enrique [School of Materials, The University of Manchester, Manchester M13 9PL (United Kingdom); Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); Koehler, Sven P.K., E-mail: sven.koehler@manchester.ac.uk [Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); School of Chemistry, The University of Manchester, Manchester M13 9PL (United Kingdom); Photon Science Institute, The University of Manchester, Manchester M13 9PL (United Kingdom)

    2016-11-30

    Highlights: • Potential energy surfaces for H diffusion on Fe(110) calculated. • Full vibrational analysis of surface modes performed. • Vibrational analysis establishes lb site as a transition state to the 3f site. • Pronounced buckling observed in the Fe surface layer. - Abstract: We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber–Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe–H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm{sup −1}, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

  5. Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers

    Science.gov (United States)

    Moaied, Mohammed; Moreno, J. A.; Caturla, M. J.; Ynduráin, Félix; Palacios, J. J.

    2015-04-01

    We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals interactions, we obtain the activation barriers involved in the desorption and migration processes of a single H atom. These barriers, along with attempt rates and the energetics of H pairs, are used as input parameters in kinetic Monte Carlo simulations to study the time evolution of an initial random distribution of adsorbed H atoms. The simulations reveal that, at room temperature, H atoms occupy only one sublattice before they completely desorb or form clusters. This sublattice selectivity in the distribution of H atoms may last for sufficiently long periods of time upon lowering the temperature down to 0 ∘C . The final fate of the H atoms, namely, desorption or cluster formation, depends on the actual relative values of the activation barriers which can be tuned by doping. In some cases, a sublattice selectivity can be obtained for periods of time experimentally relevant even at room temperature. This result shows the possibility for observation and applications of the ferromagnetic state associated with such distribution.

  6. High-capacity hydrogen storage in Al-adsorbed graphene

    Science.gov (United States)

    Ao, Z. M.; Peeters, F. M.

    2010-05-01

    A high-capacity hydrogen storage medium—Al-adsorbed graphene—is proposed based on density-functional theory calculations. We find that a graphene layer with Al adsorbed on both sides can store hydrogen up to 13.79wt% with average adsorption energy -0.193eV/H2 . Its hydrogen storage capacity is in excess of 6wt% , surpassing U. S. Department of Energy (DOE’s) target. Based on the binding-energy criterion and molecular-dynamics calculations, we find that hydrogen storage can be recycled at near ambient conditions. This high-capacity hydrogen storage is due to the adsorbed Al atoms that act as bridges to link the electron clouds of the H2 molecules and the graphene layer. As a consequence, a two-layer arrangement of H2 molecules is formed on each side of the Al-adsorbed graphene layer. The H2 concentration in the hydrogen storage medium can be measured by the change in the conductivity of the graphene layer.

  7. 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.

  8. A DFT study of halogen atoms adsorbed on graphene layers

    Energy Technology Data Exchange (ETDEWEB)

    Medeiros, Paulo V C; De Brito Mota, F; De Castilho, Caio M C [Grupo de Fisica de Superfcies e Materiais, Instituto de Fisica, Universidade Federal da Bahia, Campus Universitario da Federacao/Ondina, 40170-115 Salvador, Bahia (Brazil); Mascarenhas, Artur J S, E-mail: caio@ufba.br [Instituto Nacional de Ciencia e Tecnologia em Energia e Ambiente-INCT-E and A, Universidade Federal da Bahia, 40170-280 Salvador, Bahia (Brazil)

    2010-12-03

    In this work, ab initio density functional theory calculations were performed in order to study the structural and electronic properties of halogens (X = fluorine, chlorine, bromine or iodine) that were deposited on both sides of graphene single layers (X-graphene). The adsorption of these atoms on only one side of the layer with hydrogen atoms adsorbed on the other was also considered (H,X-graphene). The results indicate that the F-C bond in the F-graphene system causes an sp{sup 2} to sp{sup 3} transition of the carbon orbitals, and similar effects seem to occur in the H,X-graphene systems. For the other cases, two configurations are found: bonded (B) and non-bonded (NB). For the B configuration, the structural arrangement of the atoms was similar to F-graphene and H-graphene (graphane), although the electronic structures present some differences. In the NB configuration, the interaction between the adsorbed atoms and the graphene layer seems to be essentially of the van der Waals type. In these cases, the original shape of the graphene layer presents only small deviations from the pristine form and the adsorbed atoms reach equilibrium far from the sheet. The F-graphene structure has a direct bandgap of approximately 3.16 eV at the {Gamma} point, which is a value that is close to the value of 3.50 eV that was found for graphane. The Cl-graphene (B configuration), H,F-graphene and H,Cl-graphene systems have smaller bandgap values. All of the other systems present metallic behaviours. Energy calculations indicate the possible stability of these X-graphene layers, although some considerations about the possibility of spontaneous formation have to be taken into account.

  9. 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.

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

    DEFF Research Database (Denmark)

    Nilsson, Louis; Sljivancanin, Zeljko; Balog, Richard

    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...

  11. 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.

  12. Einstein's Hydrogen Atom

    CERN Document Server

    Kim, Y S

    2011-01-01

    In 1905, Einstein formulated his special relativity for point particles. For those particles, his Lorentz covariance and energy-momentum relation are by now firmly established. How about the hydrogen atom? It is possible to perform Lorentz boosts on the proton assuming that it is a point particle. Then what happens to the electron orbit? The orbit could go through an elliptic deformation, but it is not possible to understand this problem without quantum mechanics, where the orbit is a standing wave leading to a localized probability distribution. Is this concept consistent with Einstein's Lorentz covariance? Dirac, Wigner, and Feynman contributed important building blocks for understanding this problem. The remaining problem is to assemble those blocks to construct a Lorentz-covariant picture of quantum bound states based on standing waves. It is shown possible to assemble those building blocks using harmonic oscillators.

  13. 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....

  14. Atom-Specific Identification of Adsorbed Chiral Molecules by Photoemission

    Science.gov (United States)

    Kim, J. W.; Carbone, M.; Dil, J. H.; Tallarida, M.; Flammini, R.; Casaletto, M. P.; Horn, K.; Piancastelli, M. N.

    2005-09-01

    The study of chiral adsorbed molecules is important for an analysis of enantioselectivity in heterogeneous catalysis. Here we show that such molecules can be identified through circular dichroism in core-level photoemission arising from the chiral carbon atoms in stereoisomers of 2,3-butanediol molecules adsorbed on Si(100), using circularly polarized x rays. The asymmetry in the carbon 1s intensity excited by right and left circularly polarized light is readily observed, and changes sign with the helicity of the radiation or handedness of the enantiomers; it is absent in the achiral form of the molecule. This observation demonstrates the possibility of determining molecular chirality in the adsorbed phase.

  15. 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.

  16. A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water ice: Defining Adsorption in Classical Molecular Dynamics

    Science.gov (United States)

    Dupuy, John L.; Lewis, Steven P.; Stancil, P. C.

    2016-11-01

    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 (H2) 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 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 probabilities and coefficients. Here, using our new definition of a sticking event, we report sticking probabilities and sticking coefficients for nine different incident kinetic energies of hydrogen atoms [5-400 K] across seven different temperatures of dust grains [10-70 K]. We find that probabilities and coefficients vary both as a function of grain temperature and incident kinetic energy over the range of 0.99-0.22.

  17. Bonding character of lithium atoms adsorbed on a graphene layer

    OpenAIRE

    Medeiros, P.V.C.; Mota,F.B.; Mascarenhas, A.J.S.; de Castilho, C. M. C.

    2011-01-01

    Acesso restrito: Texto completo. p. 529-531. This work uses first-principles calculations to investigate the aspects of the bonding character of lithium atoms adsorbed on a graphene layer. The presented results are in contradiction to other results that have recently appeared in the specialized literature, although they confirm some previous claims. In particular, a discussion of the characteristics of the bonding between lithium and carbon atoms and whether they interact via an sp2 ...

  18. 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.

  19. A theoretical study of the interaction of hydrogen and oxygen with palladium or gold adsorbed on pyridine-like nitrogen-doped graphene.

    Science.gov (United States)

    Rangel, Eduardo; Magana, Luis Fernando; Sansores, Luis Enrique

    2014-12-15

    The interaction of H2 and O2 molecules in the presence of nitrogen-doped graphene decorated with either a palladium or gold atom was investigated by using density functional theory. It was found that two hydrogen molecules were adsorbed on the palladium atom. The interaction of these adsorbed hydrogen molecules with two oxygen molecules generates two hydrogen peroxide molecules first through a Eley-Rideal mechanism and then through a Langmuir-Hinshelwood mechanism. The barrier energies for this reaction were small; therefore, we expect that this process may occur spontaneously at room temperature. In the case of gold, a single hydrogen molecule is adsorbed and dissociated on the metal atom. The interaction of the dissociated hydrogen molecule on the surface with one oxygen molecule generates a water molecule. The competitive adsorption between oxygen and hydrogen molecules slightly favors oxygen adsorption.

  20. 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}.

  1. Bose-Einstein condensation of atomic hydrogen

    NARCIS (Netherlands)

    Willmann, L

    1999-01-01

    The recent creation of a Bose-Einstein condensate of atomic hydrogen has added a new system to this exciting field, The differences between hydrogen and the alkali metal atoms require other techniques for the initial trapping and cooling of the atoms and the subsequent detection of the condensate. T

  2. 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...

  3. Chiral modification of platinum: ab initio study of the effect of hydrogen coadsorption on stability and geometry of adsorbed cinchona alkaloids.

    Science.gov (United States)

    Hahn, Konstanze R; Seitsonen, Ari P; Baiker, Alfons

    2015-11-01

    The cinchona alkaloids cinchonidine and cinchonine belong to the most efficient chiral modifiers for the noble metal-catalyzed enantioselective hydrogenation of C=O and C=C bonds. Under reaction conditions these modifiers are coadsorbed on the noble metal surface with hydrogen. Using density functional theory, we studied the effect of coadsorbed hydrogen on the adsorption mode of cinchonidine and cinchonine on a Pt(111) surface at different hydrogen coverages. The theoretical study indicates that the presence of coadsorbed hydrogen affects both the adsorption geometry as well as the stability of the adsorbed cinchona alkaloids. At all hydrogen coverages the cinchona alkaloids are found to be adsorbed via anchoring of the quinoline moiety. In the absence of hydrogen as well as at low hydrogen coverage the quinoline moiety adsorbs nearly parallel to the surface, whereas at higher hydrogen coverage it becomes tilted. Higher hydrogen coverage as well as partial hydrogenation of the quinoline part of the cinchona alkaloid and hydrogen transfer to the C[double bond, length as m-dash]C double bond at 10, 11 position of the quinuclidine moiety destabilize the adsorbed cinchona alkaloid, whereas hydrogen transfer to the nitrogen atom of the quinoline and the quinuclidine moiety stabilizes the adsorbed molecule. The stability as well as the adsorption geometry of the cinchona alkaloids are affected by the coadsorbed hydrogen and are proposed to influence the efficiency of the enantiodifferentiating ability of the chirally modified platinum surface.

  4. Atomic hydrogen storage method and apparatus

    Science.gov (United States)

    Woollam, J. A. (Inventor)

    1980-01-01

    Atomic hydrogen, for use as a fuel or as an explosive, is stored in the presence of a strong magnetic field in exfoliated layered compounds such as molybdenum disulfide or an elemental layer material such as graphite. The compounds maintained at liquid helium temperatures and the atomic hydrogen is collected on the surfaces of the layered compound which are exposed during delamination (exfoliation). The strong magnetic field and the low temperature combine to prevent the atoms of hydrogen from recombining to form molecules.

  5. 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.

  6. Conductance of hydrogen-incorporated Fe single-atom junction

    Directory of Open Access Journals (Sweden)

    ZHENG Xiaolong

    2015-08-01

    Full Text Available We study the origin of the 1G0 conductance of the Fe atom contact in hydrogen environment using first-principle calculations combined with nonequilibrium Green′s function theory.The Fe point contact with two H atoms adsorbed symmetrically and vertically to the transport direction gives rise to the 1G0 conductance.The spin-up channels is found to give a larger contribution to the conductance than the spin-down channels,which is understood from the transmission spectrum at the zero bias voltage.

  7. 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...

  8. 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).

  9. Solid Hydrogen Formed for Atomic Propellants

    Science.gov (United States)

    Palaszewski, Bryan A.

    2000-01-01

    Several experiments on the formation of solid hydrogen particles in liquid helium were recently conducted at the NASA Glenn Research Center at Lewis Field. The solid hydrogen experiments are the first step toward seeing these particles and determining their shape and size. The particles will ultimately store atoms of boron, carbon, or hydrogen, forming an atomic propellant. Atomic propellants will allow rocket vehicles to carry payloads many times heavier than possible with existing rockets or allow them to be much smaller and lighter. Solid hydrogen particles are preferred for storing atoms. Hydrogen is generally an excellent fuel with a low molecular weight. Very low temperature hydrogen particles (T < 4 K) can prevent the atoms from recombining, making it possible for their lifetime to be controlled. Also, particles that are less than 1 mm in diameter are preferred because they can flow easily into a pipe when suspended in liquid helium. The particles and atoms must remain at this low temperature until the fuel is introduced into the engine combustion (or recombination) chamber. Experiments were, therefore, planned to look at the particles and observe their formation and any changes while in liquid helium.

  10. Isotope tracer study of hydrogen spillover on carbon-based adsorbents for hydrogen storage.

    Science.gov (United States)

    Lachawiec, Anthony J; Yang, Ralph T

    2008-06-17

    A composite material comprising platinum nanoparticles supported on molecular sieve templated carbon was synthesized and found to adsorb 1.35 wt % hydrogen at 298 K and 100 atm. The isosteric heat of adsorption for the material at low coverage was approximately 14 kJ/mol, and it approached a value of 10.6 kJ/mol as coverage increased for pressures at and above 1 atm. The increase in capacity is attributed to spillover, which is observed with the use of isotopic tracer TPD. IRMOF-8 bridged to Pt/C, a material known to exhibit hydrogen spillover at room temperature, was also studied with the hydrogen-deuterium scrambling reaction for comparison. The isotherms were reversible. For desorption, sequential doses of H2 and D2 at room temperature and subsequent TPD yield product distributions that are strong indicators of the surface diffusion controlled reverse spillover process.

  11. Properties of SBA-15 modified by iron nanoparticles as potential hydrogen adsorbents and sensors

    Science.gov (United States)

    Bouazizi, N.; Ouargli, R.; Nousir, S.; Slama, R. Ben; Azzouz, A.

    2015-02-01

    SBA-15-Fe was synthesized via the incorporation of Fe0 nanoparticles (Fe(0)-Nps) in the mesoporous channels. Electron microscopy and X-ray diffraction showed that dispersion of fine iron NPs occurs mainly inside the channels of SBA-15, producing a slight structure compaction. This was accompanied by a significant improvement of both the affinity towards hydrogen and electrical conductivity, as supported by hydrogen adsorption tests and impedance measurements. CO2 thermal programmed desorption measurements revealed an attenuation of the acid character of the solid surface. This was explained in terms of strong iron interaction with the lattice oxygen atoms that reduces the SiO-H bond polarity. The close vicinity of fine Fe(0)-Nps combined with the large pore size of SBA-15 appear to contribute to a synergistic improvement of the electrical conductivity. The results reported herein open new prospects for SBA-15 as potential adsorbents for hydrogen storage and carriers for hydrogen sensors. The use of iron in lieu of noble metals for designing such materials is a novelty, because such applications of iron-loaded silica have not been envisaged so far due to the high reactivity of iron towards air and water. The development of such technologies, if any, should address this issue.

  12. Atomic hydrogen interaction with Ru(1010).

    Science.gov (United States)

    Vesselli, E; Comelli, G; Rosei, R

    2004-05-01

    The interaction of atomic hydrogen with clean and deuterium precovered Ru(1010) was studied by means of temperature-programmed desorption (TPD) spectroscopy. Compared to molecular hydrogen experiments, after exposure of the clean surface to gas-phase atomic hydrogen at 90 K, two additional peaks grow in the desorption spectra at 115 and 150 K. The surface saturation coverage, determined by equilibrium between abstraction and adsorption reactions, is 2.5 monolayers. Preadsorbed deuterium abstraction experiments with gas-phase atomic hydrogen show that a pure Eley-Rideal mechanism is not involved in the process, while a hot atom (HA) kinetics describes well the reaction. By least-squares fitting of the experimental data, a simplified HA kinetic model yields an abstraction cross section value of 0.5 +/- 0.2 angstroms2. The atomic hydrogen interaction with an oxygen precovered surface was also studied by means of both TPD and x-ray photoelectron spectroscopy: oxygen hydrogenation and water production take place already at very low temperature (90 K).

  13. Atomic hydrogen as a launch vehicle propellant

    Energy Technology Data Exchange (ETDEWEB)

    Palaszewski, B.A.

    1990-01-01

    An analysis of several atomic hydrogen launch vehicles was conducted. A discussion of the facilities and the technologies that would be needed for these vehicles is also presented. The Gross Liftoff Weights (GLOW) for two systems were estimated; their specific impulses (I{sub sp}) were 750 and 1500 lb{sub f}/s/lb{sub m}. The atomic hydrogen launch vehicles were also compared to the currently planned Advanced Launch System design concepts. Very significant GLOW reductions of 52 to 58 percent are possible over the Advanced Launch System designs. Applying atomic hydrogen propellants to upper stages was also considered. Very high I{sub sp} (greater than 750 lb{sub f}/s/lb{sub m}) is needed to enable a mass savings over advanced oxygen/hydrogen propulsion. Associated with the potential benefits of high I(sub sp) atomic hydrogen are several challenging problems. Very high magnetic fields are required to maintain the atomic hydrogen in a solid hydrogen matrix. The magnetic field strength was estimated to be 30 kilogauss (3 Tesla). Also the storage temperature of the propellant is 4 K. This very low temperature will require a large refrigeration facility for the launch vehicle. The design considerations for a very high recombination rate for the propellant are also discussed. A recombination rate of 210 cm/s is predicted for atomic hydrogen. This high recombination rate can produce very high acceleration for the launch vehicle. Unique insulation or segmentation to inhibit the propellant may be needed to reduce its recombination rate.

  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. 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.

  16. 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.

  17. Benchmarking Attosecond Physics with Atomic Hydrogen

    Science.gov (United States)

    2015-05-25

    Final 3. DATES COVERED (From - To) 12 Mar 12 – 11 Mar 15 4. TITLE AND SUBTITLE Benchmarking attosecond physics with atomic hydrogen 5a...AND SUBTITLE Benchmarking attosecond physics with atomic hydrogen 5a. CONTRACT NUMBER FA2386-12-1-4025 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER...THIS PAGE unclassified Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std Z39-18 Final Report for AOARD Grant FA2386-12-1-4025 “ Benchmarking

  18. Bose-Einstein Condensation of Atomic Hydrogen

    CERN Document Server

    Kleppner, D; Killian, T C; Fried, D G; Willmann, L; Landhuis, D; Moss, S C; Kleppner, Daniel; Greytak, Thomas J.; Killian, Thomas C.; Fried, Dale G.; Willmann, Lorenz; Landhuis, David; Moss, Stephen C.

    1998-01-01

    We have observed Bose-Einstein condensation (BEC) of trapped atomic hydrogen, and studied it by two-photon spectroscopy of the 1S-2S transition. In these lecture notes we briefly review the history of spin-polarized atomic hydrogen and describe the final steps to BEC. Laser spectroscopy, which probes the difference in mean field energy of the 1S and 2S states, is used to study the condensate, which has a peak density of 4.8e15 cm^-3 and population of 10^9.

  19. Quantum Structures of the Hydrogen Atom

    CERN Document Server

    Jeknic-Dugic, J; Francom, A; Arsenijevic, M

    2012-01-01

    Modern quantum theory introduces quantum structures (decompositions into subsystems) as a new discourse that is not fully comparable with the classical-physics counterpart. To this end, so-called Entanglement Relativity appears as a corollary of the universally valid quantum mechanics that can provide for a deeper and more elaborate description of the composite quantum systems. In this paper we employ this new concept to describe the hydrogen atom. We offer a consistent picture of the hydrogen atom as an open quantum system that naturally answers the following important questions: (a) how do the so called "quantum jumps" in atomic excitation and de-excitation occur? and (b) why does the classically and seemingly artificial "center-of-mass + relative degrees of freedom" structure appear as the primarily operable form in most of the experimental reality of atoms?

  20. 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.

  1. 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].

  2. 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.

  3. 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.

  4. Model study in chemisorption: atomic hydrogen on beryllium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Bauschlicher, C.W. Jr.

    1976-08-01

    The interaction between atomic hydrogen and the (0001) surface of Be metal has been studied by ab initio electronic structure theory. Self-consistent-field (SCF) calculations have been performed using minimum, optimized minimum, double zeta and mixed basis sets for clusters as large as 22 Be atoms. The binding energy and equilibrium geometry (the distance to the surface) were determined for 4 sites. Both spatially restricted (the wavefunction was constrained to transform as one of the irreducible representations of the molecular point group) and unrestricted SCF calculations were performed. Using only the optimized minimum basis set, clusters containing as many as 22 beryllium atoms have been investigated. From a variety of considerations, this cluster is seen to be nearly converged within the model used, providing the most reliable results for chemisorption. The site dependence of the frequency is shown to be a geometrical effect depending on the number and angle of the bonds. The diffusion of atomic hydrogen through a perfect beryllium crystal is predicted to be energetically unfavorable. The cohesive energy, the ionization energy and the singlet-triplet separation were computed for the clusters without hydrogen. These quantities can be seen as a measure of the total amount of edge effects. The chemisorptive properties are not related to the total amount of edge effects, but rather the edge effects felt by the adsorbate bonding berylliums. This lack of correlation with the total edge effects illustrates the local nature of the bonding, further strengthening the cluster model for chemisorption. A detailed discussion of the bonding and electronic structure is included. The remaining edge effects for the Be/sub 22/ cluster are discussed.

  5. Atomic hydrogen behaviour in Heliotron E

    Energy Technology Data Exchange (ETDEWEB)

    Muraoka, K.; Uchino, K.; Kajiwara, T.; Matsuo, K.; Honda, C.; Suehiro, Y.; Yano, N.; Takeda, K.; Hagiwara, H.; Akazaki, M. (Kyushu Univ., Fukuoka (Japan). Dept. of Energy Conversion); Maeda, M.; Okada, T. (Kyushu Univ., Fukuoka (Japan). Dept. of Electrical Engineering); Sudo, S.; Kondo, K.; Mizuuchi, T.; Sano, F.; Sato, M.; Zushi, H.; Obiki, T. (Kyoto Univ., Uji (Japan). Plasma Physics Lab.); Matsuura, H. (Osaka Prefectural Univ., Sakai (Japan). Dept. of Mechanical Engineering)

    1990-12-01

    In order to understand atomic hydrogen behaviour and particle confinement properties in Heliotron E plasmas, techniques of laser induced fluorescence (LIF) have been extensively used, combined with measurements of absolute Balmer alpha emissions and density fluctuations. The results revealed that for an average electron density anti n{sub e}>1.5x10{sup 19} m{sup -3}, H{alpha} fluorescence allowed the measurements of atomic hydrogen densities and yielded the recycled Franck-Condon neutrals ({approx equal} 3 eV) to penetrate into core plasmas, whereas for anti n{sub e}<1.0x10{sup 19} m{sup -3}, such measurements were perturbed by dissociative-excitation of H{sub 2} molecules into the n=2 state. Also, the global confinement times showed a clear correlation with electron density fluctuations. (orig.).

  6. Hydrogen atom in a Laser-Plasma

    CERN Document Server

    Falaye, Babatunde James; Liman, Muhammed S; Oyewumi, K J; Dong, Shi-Hai

    2016-01-01

    We scrutinize the behaviour of hydrogen atom's eigenvalues in a quantum plasma as it interacts with electric field directed along $\\theta=\\pi$ and exposed to linearly polarized intense laser field radiation. Using the Kramers-Henneberger (KH) unitary transformation, which is semiclassical counterpart of the Block-Nordsieck transformation in the quantized field formalism, the squared vector potential that appears in the equation of motion is eliminated and the resultant equation is expressed in KH frame. Within this frame, the resulting potential and the corresponding wavefunction have been expanded in Fourier series and using Ehlotzky's approximation, we obtain a laser-dressed potential to simulate intense laser field. By fitting the exponential-cosine-screened Coulomb potential into the laser-dressed potential, and then expanding it in Taylor series up to $\\mathcal{O}(r^4,\\alpha_0^9)$, we obtain the eigensolution (eigenvalues and wavefunction) of hydrogen atom in laser-plasma encircled by electric field, wit...

  7. Solid Hydrogen Experiments for Atomic Propellants

    Science.gov (United States)

    Palaszewski, Bryan

    2001-01-01

    This paper illustrates experiments that were conducted on the formation of solid hydrogen particles in liquid helium. Solid particles of hydrogen were frozen in liquid helium, and observed with a video camera. The solid hydrogen particle sizes, their molecular structure transitions, and their agglomeration times were estimated. article sizes of 1.8 to 4.6 mm (0.07 to 0. 18 in.) were measured. The particle agglomeration times were 0.5 to 11 min, depending on the loading of particles in the dewar. These experiments are the first step toward visually characterizing these particles, and allow designers to understand what issues must be addressed in atomic propellant feed system designs for future aerospace vehicles.

  8. Electronic structures of graphane with vacancies and graphene adsorbed with fluorine atoms

    Directory of Open Access Journals (Sweden)

    Bi-Ru Wu

    2012-03-01

    Full Text Available We investigate the electronic structure of graphane with hydrogen vacancies, which are supposed to occur in the process of hydrogenation of graphene. A variety of configurations is considered and defect states are derived by density functional calculation. We find that a continuous chain-like distribution of hydrogen vacancies will result in conduction of linear dispersion, much like the transport on a superhighway cutting through the jungle of hydrogen. The same conduction also occurs for chain-like vacancies in an otherwise fully fluorine-adsorbed graphene. These results should be very useful in the design of graphene-based electronic circuits.

  9. 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....

  10. 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...

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

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xue; Chen, Mingyan; Ye, Xiang; Xie, Yi-qun, E-mail: yqxie@shnu.edu.cn [Department of Physics, Shanghai Normal University, 100 Guilin Road, Shanghai 200232 (China); Ke, San-huang, E-mail: shke@tongji.edu.cn [MOE Key Laboratory of Advanced Microstructured Materials, School of Physics Science and Engineering, Tongji University, 1239 Siping Road, Shanghai 200092 (China)

    2015-02-14

    We study theoretically the structural and electronic origins of the smaller conductances (one conductance quantum, G{sub 0}, 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 1G{sub 0} 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 1G{sub 0} 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 0.3G{sub 0} (Rh) and 0.2G{sub 0} (Co) are due to H-decorated atomic chains connected to electrodes by a H atom.

  12. Discrete wave mechanics: The hydrogen atom.

    Science.gov (United States)

    Wall, F T

    1986-08-01

    The quantum mechanical problem of the hydrogen atom is treated by use of a finite difference equation in place of Schrödinger's differential equation. The exact solution leads to a wave vector energy expression that is readily converted to the Bohr-Rydberg formula. (The calculations here reported are limited to spherically symmetric states.) The wave vectors reduce to the familiar solutions of Schrödinger's equation as c --> infinity. The internal consistency and limiting behavior provide support for the view that the equations employed could well constitute an approach to a relativistic formulation of wave mechanics.

  13. Ionization in collisions between metastable hydrogen atoms

    Science.gov (United States)

    Bohr, Alex; Blickle, Andrew; Paolini, Stephen; Ohlinger, Luke; Forrey, Robert

    2012-06-01

    Associative and Penning ionization cross sections are calculated for collisions between metastable hydrogen 2s atoms at thermal energies. Cross sections for deuterium 2s collisions are also reported. The associative ionization cross sections behave as E-1 for collision energy E, in agreement with an existing experiment. The Penning ionization cross sections dominate for all energies and are found to follow the E-2/3 behavior that was predicted in previous work for the total ionization cross section. The magnitudes of our theoretical associative ionization cross sections for H(2s)+H(2s) collisions are between two and four times larger than the experimental data.

  14. ATOMIC HYDROGEN IN A GALACTIC CENTER OUTFLOW

    Energy Technology Data Exchange (ETDEWEB)

    McClure-Griffiths, N. M.; Green, J. A.; Hill, A. S. [Australia Telescope National Facility, CSIRO Astronomy and Space Science, Marsfield, NSW 2122 (Australia); Lockman, F. J. [National Radio Astronomy Observatory, Green Bank, WV 24944 (United States); Dickey, J. M. [School of Physics and Mathematics, University of Tasmania, TAS 7001 (Australia); Gaensler, B. M.; Green, A. J., E-mail: naomi.mcclure-griffiths@csiro.au [Sydney Institute for Astronomy, School of Physics, The University of Sydney, NSW 2006 (Australia)

    2013-06-10

    We describe a population of small, high-velocity, atomic hydrogen clouds, loops, and filaments found above and below the disk near the Galactic center. The objects have a mean radius of 15 pc, velocity widths of {approx}14 km s{sup -1}, and are observed at |z| heights up to 700 pc. The velocity distribution of the clouds shows no signature of Galactic rotation. We propose a scenario where the clouds are associated with an outflow from a central star-forming region at the Galactic center. We discuss the clouds as entrained material traveling at {approx}200 km s{sup -1} in a Galactic wind.

  15. Isotope effects of hydrogen and atom tunnelling

    Science.gov (United States)

    Buchachenko, A. L.; Pliss, E. M.

    2016-06-01

    The abnormally high mass-dependent isotope effects in liquid-phase hydrogen (deuterium) atom transfer reactions, which are customarily regarded as quantum effects, are actually the products of two classical effects, namely, kinetic and thermodynamic ones. The former is determined by the rate constants for atom transfer and the latter is caused by nonbonded (or noncovalent) isotope effects in the solvation of protiated and deuterated reacting molecules. This product can mimic the large isotope effects that are usually attributed to tunnelling. In enzymatic reactions, tunnelling is of particular interest; its existence characterizes an enzyme as a rigid molecular machine in which the residence time of reactants on the reaction coordinate exceeds the waiting time for the tunnelling event. The magnitude of isotope effect becomes a characteristic parameter of the internal dynamics of the enzyme catalytic site. The bibliography includes 61 references.

  16. 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

  17. Field-emission spectroscopy of beryllium atoms adsorbed on tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Czyzewski, J.J.; Grzesiak, W.; Krajniak, J. (Politechnika Wroclawska (Poland))

    1981-01-01

    Field emission energy distributions (FEED) have been measured for the beryllium-tungsten (023) adsorption system over the 78-450 K temperature range. A temperature dependence of the normalized half-width, ..delta../d, of FEED peaks changed significantly due to beryllium adsorption; and the curve, ..delta../d vs p, for the Be/W adsorption system was identical in character to the calculated curve based on the free electron model in contrast to the curve for the clean tungsten surface. In the last part of this paper Gadzuk's theory of the resonance-tunneling effect is applied to the beryllium atom on tungsten. Experimental and theoretical curves of the enhancement factor as a function of energy have been discussed.

  18. The Hydrogen Atom in Relativistic Motion

    CERN Document Server

    Jarvinen, M

    2004-01-01

    The Lorentz contraction of bound states in field theory is often appealed to in qualitative descriptions of high energy particle collisions. Surprisingly, the contraction has not been demonstrated explicitly even in simple cases such as the Hydrogen atom. It requires a calculation of wave functions evaluated at equal (ordinary) time for bound states in motion. Such wave functions are not obtained by kinematic boosts from the rest frame. Starting from the exact Bethe-Salpeter equation we derive the equal-time wave function of a fermion-antifermion bound state in QED, i.e., positronium or the Hydrogen atom, in any frame to leading order in alpha. We show explicitly that the bound state energy transforms as the fourth component of a vector and that the wave function of the fermion-antifermion Fock state contracts as expected. Transverse photon exchange contributes at leading order to the binding energy of the bound state in motion. We study the general features of the corresponding fermion-antifermion-photon Foc...

  19. Helium and Hydrogen Adsorbed on Spheres and Cylinders

    Science.gov (United States)

    Hernández, E. S.; Szybisz, L.

    2014-07-01

    We examine the metastable and unstable regimes of condensation of superfluid helium and parahydrogen on spheres and cylinders at finite temperatures, employing finite range density functionals. The goal is to compare calculations of sizes and spreads of films at the onset of metastability and of instability with the predictions of a simple phenomenological model that contemplates the curvature of the substrate. We have focused on two cases, helium on nanospheres and nanocylinders of different materials, and hydrogen on fullerenes. We are able to locate the onset of metastability and of spinodal instability in the adsorption isotherms of every sample and to extract the width of the condensed fluid. It is shown that the predictions of the so-called simple model agree surprisingly well with the more elaborate calculations.

  20. Atomic hydrogen storage. [cryotrapping and magnetic field strength

    Science.gov (United States)

    Woollam, J. A. (Inventor)

    1980-01-01

    Atomic hydrogen, for use as a fuel or as an explosive, is stored in the presence of a strong magnetic field in exfoliated layered compounds such as molybdenum disulfide or an elemental layer material such as graphite. The compound is maintained at liquid temperatures and the atomic hydrogen is collected on the surfaces of the layered compound which are exposed during delamination (exfoliation). The strong magnetic field and the low temperature combine to prevent the atoms of hydrogen from recombining to form molecules.

  1. Static dipole polarizability of shell-confined hydrogen atom

    Science.gov (United States)

    Sen, K. D.; Garza, Jorge; Vargas, Rubicelia; Aquino, Norberto

    2002-04-01

    Using the Sternheimer perturbation-numerical procedure, calculations of static dipole polarizability are reported for the shell-confined hydrogen atom as defined by two impenetrable concentric spherical walls. Unusually high polarizability states are predicted for the hydrogen atom as the inner sphere radius is increased to larger values inside the outer sphere of a constant radius. Implications of this model in mimicking internal compression leading to the metallic behaviour of the shell-confined hydrogen atoms are discussed.

  2. Decontamination of adsorbed chemical warfare agents on activated carbon using hydrogen peroxide solutions.

    Science.gov (United States)

    Osovsky, Ruth; Kaplan, Doron; Nir, Ido; Rotter, Hadar; Elisha, Shmuel; Columbus, Ishay

    2014-09-16

    Mild treatment with hydrogen peroxide solutions (3-30%) efficiently decomposes adsorbed chemical warfare agents (CWAs) on microporous activated carbons used in protective garments and air filters. Better than 95% decomposition of adsorbed sulfur mustard (HD), sarin, and VX was achieved at ambient temperatures within 1-24 h, depending on the H2O2 concentration. HD was oxidized to the nontoxic HD-sulfoxide. The nerve agents were perhydrolyzed to the respective nontoxic methylphosphonic acids. The relative rapidity of the oxidation and perhydrolysis under these conditions is attributed to the microenvironment of the micropores. Apparently, the reactions are favored due to basic sites on the carbon surface. Our findings suggest a potential environmentally friendly route for decontamination of adsorbed CWAs, using H2O2 without the need of cosolvents or activators.

  3. Nanopatterning of adsorbed 3-aminepropyltriethyoxysilane film by an atomic force microscopy tip

    Science.gov (United States)

    Wang, L.; Sun, Y.; Li, Z.

    2010-11-01

    In this work, we demonstrated a simple route to pattern nanostructures on the 3-aminopropyltriethoxysilane (APTES) film adsorbed on mica using nanolithography technology. Various nanopatterns (linear, foursquare and triangular) could be achieved by controlling and designing the scanning direction of AFM tip. Also, it was found that the adsorbed APTES film could be induced to rearrange into a bilayer structure. The parameters for the formation of nanostructures were investigated by contact mode atomic force microscopy (AFM). The results indicated that the height of the nanopatterns built on the adsorbed film increased with the decrease of the depth of a tip pushed in. The driving force for the formation of nanopatterns is the combination of the capillarity and inducement action of a tip to APTES molecules. The results presented in this work will improve our understanding to the formation process of short-chain alkoxysilane molecular bilayer and multilayer on mica in a position-selective way.

  4. 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.

  5. Transport properties of zigzag graphene nanoribbons adsorbed with single iron atom

    Institute of Scientific and Technical Information of China (English)

    杨玉娥; 肖杨; 颜晓红; 戴昌杰

    2015-01-01

    We have performed density-functional calculations of the transport properties of the zigzag graphene nanoribbon (ZGNR) adsorbed with a single iron atom. Two adsorption configurations are considered, i.e., iron adsorbed on the edge and on the interior of the nanoribbon. The results show that the transport features of the two configurations are similar. However, the transport properties are modified due to the scattering effects induced by coupling of the ZGNR band states to the localized 3d-orbital state of the iron atom. More importantly, one can find that several dips appear in the transmission curve, which is closely related to the above mentioned coupling. We expect that our results will have potential applications in graphene-based spintronic devices.

  6. Scattering of p$\\mu$ muonic atoms in solid hydrogen

    CERN Document Server

    Wozniak, J; Beer, G A; Bystritsky, V M; Filipowicz, M; Fujiwara, M C; Huber, T M; Huot, O; Jacot-Guillarmod, R; Kammel, P; Knowles, P E; Kunselman, A R; Marshall, G M; Mulhauser, F; Olin, A; Petitjean, C; Porcelli, T A; Schaller, L A; Stolupin, V A; Zmeskal, J

    2002-01-01

    We present the results of experimental and theoretical study of the scattering of low energy p$\\mu$ atoms in solid hydrogen cooled to 3 K. The resulting emission of low energy p$\\mu$ atoms from the hydrogen layer into the adjacent vacuum was much higher than that predicted by calculations which ignored the solid nature of the hydrogen. New differential scattering cross sections have been calculated for the collisions of p$\\mu$ atoms on solid hydrogen to acount for its quantum crystalline nature. Analysis of the experimental data performed using such cross sections shows the important role of the coherent scattering in p$\\mu$ atom diffusion. For p$\\mu$ energies lower than the Bragg cutoff limit (2 meV) the elastic Bragg scattering vanishes which makes the total scattering cross section fall by several orders of magnitude, and thus the hydrogen target becomes transparent allowing the emission of cold p$\\mu$ atoms to occur.

  7. Production of vibrationally excited hydrogen molecules by atom recombination on Cu and W materials.

    Science.gov (United States)

    Markelj, Sabina; Čadež, Iztok

    2011-03-28

    We have measured vibrational population of H(2) and D(2) molecules produced by atom (H or D) recombination on tungsten and copper material. The vibrational spectroscopy, based on the properties of dissociative electron attachment to hydrogen molecule, was used. The vibrationally excited molecules were produced by atom recombination in a cell where the studied sample is exposed to hydrogen atoms, from hot tungsten filament. Vibrational populations were obtained for the studied materials, which can be well described by the Boltzmann distribution, with specific vibrational temperatures for each material. The experimentally obtained vibrational populations for copper approximately agree with the theoretical predictions, whereas the experimentally obtained vibrational temperature for tungsten is higher and thus showing a considerable overpopulation of highly excited vibrational states than predicted. We propose that the origin of this higher excitation is related to the existence of high hydrogen surface coverage on tungsten, where hydrogen is occupying binding sites with different desorption energies. In order to obtain an insight into the recombination mechanism with more than one binding site per unit cell, a Monte Carlo simulation was performed, where it was assumed that the main production of molecules proceeds through the hot-atom recombination with an adsorbed atom. The results show that the recombination proceeds mainly through the weak binding sites, once they are occupied.

  8. 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.

  9. Convergent variational calculation of positronium-hydrogen-atom scattering lengths

    CERN Document Server

    Adhikari, S K; Adhikari, Sadhan K.; Mandal, Puspajit

    2001-01-01

    We present a convergent variational basis-set calculational scheme for elastic scattering of positronium atom by hydrogen atom in S wave. Highly correlated trial functions with appropriate symmetry are needed for achieving convergence. We report convergent results for scattering lengths in atomic units for both singlet ($=3.49\\pm 0.20$) and triplet ($=2.46\\pm 0.10$) states.

  10. Hirshfeld atom refinement for modelling strong hydrogen bonds.

    Science.gov (United States)

    Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon

    2014-09-01

    High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.

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

    Directory of Open Access Journals (Sweden)

    Fengbin Liu

    2015-04-01

    Full Text Available 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.

  12. Adsorption and Diffusion of Hydrogen Atom on Low-index Ag Planes

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The 5-parameter Morse potential (5-MP) of the interaction between H atom and Ag surfaces has been constructed. The adsorption and diffusion of H on Ag low-index surfaces are investigated with 5-MP in detail. The characteristics of critical points are obtained. The theoretical results show that H atom can only adsorb at the three-fold site on Ag(111); the quasi-3-fold site and long-bridge site are stable adsorption sites on Ag(110) surface for the H atom, and at low coverage hydrogen predominantly occupies the quasi-3-fold site. This work predicts that the four-fold hollow site is the most stable adsorption state for H atom on Ag(100). The results of this work are approved by the experimental and theoretical results.

  13. Removal of hydrogen sulfide using palygorskite in a fixed bed adsorber.

    Science.gov (United States)

    Higuchi, T; Zhang, Q; Sekine, M; Imai, T; Yamamoto, K

    2012-01-01

    This work describes the use of a novel palygorskite, a type of magnesium aluminium silicate clay possessing a high specific surface area and pore surface activity, as a low cost and highly efficient adsorbent for hydrogen sulfide (H(2)S) removal. Adsorption of H(2)S on palygorskite pretreated with acid or base was investigated in a fixed bed adsorber. The samples after base pretreatment had better dynamic adsorption performances than raw material and samples pretreated with acid. The H(2)S adsorption capacity decreased with an increase in inlet H(2)S concentration. This can be interpreted by the fact that H(2)S adsorption on the surface of palygorskite is chemisorption. The adsorption capacity increased from 25 to 50 °C, then decreased from 50 to 100 °C, which indicates that chemisorption took place and its better reaction temperature was around 50 °C.

  14. Chiral modification of platinum by co-adsorbed cinchonidine and trifluoroacetic acid: origin of enhanced stereocontrol in the hydrogenation of trifluoroacetophenone.

    Science.gov (United States)

    Meemken, Fabian; Baiker, Alfons; Schenker, Sebastian; Hungerbühler, Konrad

    2014-01-27

    Cinchonidine (CD) adsorbed onto a platinum metal catalyst leads to rate acceleration and induces strong stereocontrol in the asymmetric hydrogenation of trifluoroacetophenone. Addition of catalytic amounts of trifluoroacetic acid (TFA) significantly enhances the enantiomeric excess from 50 to 92%. The origin of the enantioselectivity bestowed by co-adsorbed CD and TFA is investigated by using in situ attenuated total reflection infrared spectroscopy and modulation excitation spectroscopy. Molecular interactions between the chiral modifier (CD), acid additive (TFA) and the trifluoro-activated substrate at the solid-liquid interface are elucidated under conditions relevant to catalytic hydrogenations, that is, on a technical Pt/Al2O3 catalyst in the presence of H2 and solvent. Monitoring of the unmodified and modified surface during the hydrogenation provides an insight into the phenomenon of rate enhancement and the crucial interactions of CD with the ketone, corresponding product alcohol, and TFA. Comparison of the diastereomeric interactions occurring on the modified surface and in the liquid solution shows a striking difference for the chiral preferences of CD. The spectroscopic data, in combination with calculations of molecular structures and energies, sheds light on the reaction mechanism of the heterogeneous asymmetric hydrogenation of trifluoromethyl ketones and the involvement of TFA in the diastereomeric intermediate surface complex: the quinuclidine N atom of the adsorbed CD forms an N-H-O-type hydrogen-bonding interaction not only with the trifluoro-activated ketone but also with the corresponding alcohol and the acid additive. Strong evidence is provided that it is a monodentate acid/base adduct in which the carboxylate of TFA resides at the quinuclidine N-atom of CD, which imparts a better stereochemical control.

  15. Quantum states of hydrogen atom on Pd(1 1 0) surface

    Science.gov (United States)

    Padama, Allan Abraham B.; Nakanishi, Hiroshi; Kasai, Hideaki

    2015-12-01

    The quantum states of adsorbed hydrogen atom on Pd(1 1 0) surface are investigated in this work. From the calculated potential energy surface (PES) of hydrogen atom on Pd(1 1 0), the wave functions and eigenenergies in the ground and few excited states of protium (H) and deuterium (D) are calculated. Localized wave functions of hydrogen atom exist on pseudo-threefold and long bridge sites of Pd(1 1 0). The short bridge site is a local minimum from the result of PES, however, quantum behavior of hydrogen revealed that its vibration would allow it to hop to other pseudo-threefold site (that crosses the short bridge site) than to stay on the short bridge site. Exchange of ordering of the wave functions between H and D is attributed to the difference in their masses. The calculated eigenenergies are found to be in fair agreement with experimental data based from the identified vibrations of hydrogen with component perpendicular to the surface. The activation barriers measured from the eigenenergies are in better agreement with experimental findings in comparison to the data gathered from PES.

  16. 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.

  17. Stable atomic hydrogen possible application in intense polarized sources

    CERN Document Server

    Niinikoski, T O; Rieubland, Jean Michel

    1982-01-01

    The authors briefly review the status of spin-polarized atomic hydrogen and discuss a possible way of extending the present limit of density. Pulse extraction of stabilized atoms by millimetre wave is proposed as a means of producing polarized atomic beams of uniform velocity and low divergence. It is speculated that these atoms could be used either as jet targets of a conventional type, or as a stored atomic beam target by injecting them into a storage ring intersecting with an accelerator beam. When used in a polarized ion source, the high density of the atomic beam could possibly also improve the ionizer efficiency.

  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. First-Principles Calculations of Scanning-Tunnelling-Microscopy Images of Ar Atoms Adsorbed on a Graphite Sheet

    Institute of Scientific and Technical Information of China (English)

    白玉林; 周晓林; 陈向荣; 芶清泉

    2003-01-01

    Local density approximation within the framework of the density functional theory is applied to calculate the scanning tunnelling microscopy(STM)images of Ar atoms adsorbed on a graphite sheet(Ar/graphite system).It is found that the optimal site of adsorbed Ar atom is at the top of the centre of the carbon hexagon and its equilibrium distance from the graphite surface is about 3.20A.We demonstrate that it is the hybridization of the C 2 p electronic states with the Ar 3 p and 4 s electronic states,which renders Ar atoms visible in the STM experiment.

  20. 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...

  1. 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.

  2. Characterization of an atomic hydrogen source for charge exchange experiments

    Science.gov (United States)

    Leutenegger, M. A.; Beiersdorfer, P.; Betancourt-Martinez, G. L.; Brown, G. V.; Hell, N.; Kelley, R. L.; Kilbourne, C. A.; Magee, E. W.; Porter, F. S.

    2016-11-01

    We characterized the dissociation fraction of a thermal dissociation atomic hydrogen source by injecting the mixed atomic and molecular output of the source into an electron beam ion trap containing highly charged ions and recording the x-ray spectrum generated by charge exchange using a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchange state-selective capture cross sections are very different for atomic and molecular hydrogen incident on the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

  3. Optimization of the elaboration conditions of an adsorber for the hydrogen storage; Optimisation des conditions d'elaboration d'un adsorbant pour le stockage d'hydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Fierro, V.; Mareche, J.F.; Furdin, G. [Nancy-1 Univ. Henri Poincare, UMR - CNRS 7555, Laboratoire de Chimie du Solide Mineral, 54 - Vandoeuvre-les-Nancy (France); Szczurek, A.; Albiniak, A. [Wroclaw Univ. of Technology, Laboratory for Lignites and Carbon Adsorbents, Institute of Chemistry and Technology of Petroleum and Coal (Poland); Latroche, M. [Chimie Metallurgique des Terres Rares, ICMPE, UMR 7182, CNRS, 94 - Thiais (France); Celzard, A. [Nancy-Univ., ENSTIB, Laboratoire de Chimie du Solide Mineral, UMR CNRS 7555, 88 - Epinal (France)

    2008-07-01

    The microporous carbon are very efficient adsorbents for the hydrogen storage, because of pores size under 2 nm. This study describes the optimization of the elaboration conditions for a carbon adsorbent for the hydrogen storage by adsorption. The storage capacity has been measured at 25 C for 20 MPa and also at 77 K for pressures between 6 and 9 MPa. the porous texture characterization has been realized by four molecule probes of increasing diameter: CO{sub 2}, N{sub 2}, C{sub 6}H{sub 6} and CCl{sub 4}. (A.L.B.)

  4. 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.

  5. Diffusion mobility of the hydrogen atom with allowance for the anharmonic attenuation of migrating atom state

    Science.gov (United States)

    Kashlev, Y. A.

    2017-04-01

    Evolution of vibration relaxation of hydrogen atoms in metals with the close-packed lattice at high and medium temperatures is investigated based on non-equilibrium statistical thermodynamics, in that number on using the retarded two-time Green function method. In accordance with main kinetic equation - the generalized Fokker- Plank- Kolmogorov equation, anharmonism of hydrogen atoms vibration in potential wells does not make any contribution to collision effects. It influences the relaxation processes at the expense of interference of fourth order anharmonism with single-phonon scattering on impurity hydrogen atoms. Therefore, the total relaxation time of vibration energy of system metal-hydrogen is written as a product of two factors: relaxation time of system in harmonic approximation and dimensionless anharmonic attenuation of quantum hydrogen state.

  6. Photoionization microscopy of hydrogen atom near a metal surface

    Institute of Scientific and Technical Information of China (English)

    Yang Hai-Feng; Wang Lei; Liu Xiao-Jun; Liu Hong-Ping

    2011-01-01

    We have studied the ionization of Rydberg hydrogen atom near a metal surface with a semiclassical analysis of photoionization microscopy. Interference patterus of the electron radial distribution are calculated at different scaled energies above the classical saddle point and at various atom-surface distances. We find that different types of trajectories contribute predominantly to different manifolds in a certain interference pattern. As the scaled energy increases, the structure of the interference pattern evolves smoothly and more types of trajectories emerge. As the atom approaches the metal surface closer, there are more types of trajectories contributing to the interference pattern as well. When the Rydberg atom comes very close to the metal surface or the scaled energy approaches the zero field ionization energy,the potential induced by the metal surface will make atomic system chaotic. The results also show that atoms near a metal surface exhibit similar properties like the atoms in the parallel electric and magnetic fields.

  7. Atomic force microscopy evidence for conformational changes of fibronectin adsorbed on unmodified and sulfonated polystyrene surfaces.

    Science.gov (United States)

    Kowalczyńska, Hanna M; Kołos, Robert; Nowak-Wyrzykowska, Małgorzata; Dobkowski, Jacek; Elbaum, Danek; Szczepankiewicz, Andrzej; Kamiński, Jarosław

    2009-12-15

    The effect of polystyrene surface polarity on the conformation of adsorbed fibronectin (FN) has been studied with atomic force microscopy. We demonstrated that bare sulfonated and nonsulfonated polystyrene surfaces featured similar topographies. After the FN adsorption, direct comparison of both types of substrata revealed drastically different topographies, roughness values, and also cell-adhesive properties. This was interpreted in terms of FN conformational changes induced by the surface polarity. At high-solute FN concentrations the multilayer FN adsorption took place resulting, for the sulfonated substratum, in an increase of surface roughness, whereas for the nonsulfonated one the roughness was approximately stable. Conversely, the FN conformation characteristic for the first saturative layer tended to be conserved in the consecutive layers, as evidenced by height histograms. The height of individual FN molecules indicated, consonantly with the derived thickness of the adsorbed protein layer (the latter value being 1.4 nm and 0.6 nm, respectively, for an unmodified and sulfonated polystyrene surface), that molecules are flattened on polar surfaces and more compact on nonsulfonated ones. It was also demonstrated that the FN adsorption and conformation on polymeric substrata, and hence the resultant cell-adhesive properties, depended on the chemistry of the original surface rather than on its topography. Our results also demonstrated the ability of surface polarity to influence the protein conformation and its associated biological activity.

  8. Graviton Emission and Absorption by Atomic Hydrogen

    CERN Document Server

    Rothman, S B T

    2006-01-01

    Graviton absorption cross sections and emission rates for hydrogen are calculated by both semi-classical and field theoretic methods. We point out several mistakes in the literature concerning spontaneous emission of gravitons and related phenomena, some of which are due to a subtle issue concerning gauge invariance of the linearized interaction Hamiltonian.

  9. Correlation of adsorption isotherms of hydrogen isotopes on mordenite adsorbents using reactive vacancy solution theory

    Energy Technology Data Exchange (ETDEWEB)

    Munakata, K.; Nakamura, A. [Faculty of Engineering and Ressource Science, Akita University, Akita-shi, Akita (Japan); Kawamura, Y. [Japan Atomic Energy Agency -JAEA, Tokai, Ibaraki (Japan)

    2015-03-15

    The authors have applied the isotherm equations derived from the reactive vacancy solution theory (RVST) to correlation of experimental and highly non-ideal adsorption isotherms of hydrogen and deuterium on a mordenite adsorbent, and have examined the ability of the isotherm equations to match this correlation. Several isotherm equations such as Langmuir, Freundlich, Toth, Vacancy Solution Theory and so forth were also tested, but they did not work. For the Langmuir-Freundlich equation tests have indicated that its 'ability to correlate' of the adsorption isotherms is not satisfactory. For the multi-site Langmuir-Freundlich (MSLF) equation the correlation of the isotherms appears to be somewhat improved but remains unsatisfactory. The results show that the isotherm equations derived from RVST can better correlate the experimental isotherms.

  10. Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface

    Science.gov (United States)

    Hiebel, Fanny; Shong, Bonggeun; Chen, Wei; Madix, Robert J.; Kaxiras, Efthimios; Friend, Cynthia M.

    2016-10-01

    Weak inter-adsorbate interactions are shown to play a crucial role in determining surface structure, with major implications for its catalytic reactivity. This is exemplified here in the case of acetate bound to Au(110), where the small extra energy of the van der Waals interactions among the surface-bound groups drives massive restructuring of the underlying Au. Acetate is a key intermediate in electro-oxidation of CO2 and a poison in partial oxidation reactions. Metal atom migration originates at surface defects and is likely facilitated by weakened Au-Au interactions due to bonding with the acetate. Even though the acetate is a relatively small molecule, weak intermolecular interaction provides the energy required for molecular self-assembly and reorganization of the metal surface.

  11. 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.

  12. 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.

  13. Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains.

    Science.gov (United States)

    Liu, Chun-Sheng; An, Hui; Guo, Ling-Ju; Zeng, Zhi; Ju, Xin

    2011-01-14

    The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.

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

    Energy Technology Data Exchange (ETDEWEB)

    Birmingham, J.T. [Univ. of California, Berkeley, CA (United States). Dept. of Physics]|[Lawrence Berkeley National Lab., CA (United States). Materials Sciences Div.

    1996-06-01

    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 H{sub 2} 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 {sup 4}He 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 {sup 4}He/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 {sup 4}He 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 La{sub 1.87}Sr{sub 0.13}CuO{sub 4}.

  15. 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.

  16. Measurements of atomic splittings in atomic hydrogen and the proton charge radius

    Science.gov (United States)

    Hessels, E. A.

    2016-09-01

    The proton charge radius can be determined from precise measurements of atomic hydrogen spectroscopy. A review of the relevant measurements will be given, including an update on our measurement of the n=2 Lamb shift. The values obtained from hydrogen will be compared to those obtained from muonic hydrogen and from electron-proton elastic scattering measurements. This work is funded by NSERC, CRC and CFI.

  17. The collision between two hydrogen atoms

    CERN Document Server

    Ray, Hasi

    2013-01-01

    The electron-electron correlation term in two-atomic collision is the most important, most difficult term to obtain the effective interatomic potential. Generally the H and H collision is a four center problem. It is extremely difficult to compute the electron-electron correlation term to include the effect of exchange or antisymmetry between two system electrons exactly. All the two-atomic collision related theoretical data differ from each other due to its difference in approximating the electron-electron correlation term. I invent a trick to evaluate the term exactly. Earlier the positronium (Ps) and H system was easily approximated as a three center problem due to the light mass of Ps. My new code for H-H collision using the ab-initio and exact static-exchange model (SEM) can reproduce exactly the same data of Ps and H system just by using the appropriate atomic parameters. The success of the present trick makes the foundation of a big monument in cold and low energy atomic collision physics. The Feshbach...

  18. Atomic hydrogen distribution. [in Titan atmospheric model

    Science.gov (United States)

    Tabarie, N.

    1974-01-01

    Several possible H2 vertical distributions in Titan's atmosphere are considered with the constraint of 5 km-A a total quantity. Approximative calculations show that hydrogen distribution is quite sensitive to two other parameters of Titan's atmosphere: the temperature and the presence of other constituents. The escape fluxes of H and H2 are also estimated as well as the consequent distributions trapped in the Saturnian system.

  19. DFT Study of Metal Atoms Adsorbed at Low-coordinated Sites of MgO (001) Surface

    Institute of Scientific and Technical Information of China (English)

    徐艺军; 章永凡; 陈文凯; 李俊篯

    2003-01-01

    The adsorption of metal atoms, Ni, Pd, Pt, Cu, Ag and Au, at low-coordinated edge and corner oxygen sites of MgO (001) surface has been studied theoretically by using density functional method with cluster models embedded in a large array of point charges. For comparison, the interaction of metal atoms with perfect regular oxygen site of MgO (001) surface was also calculated. As regards these metal atoms adsorbed at perfect oxygen sites of MgO (001) surface, Cu, Ag and Au are very weakly bonded to the surface of MgO; Ni, Pd and Pt, on the other hand, exhibit strong interactions with perfect oxygen sites of MgO (001) surface; the large adsorption energy shows that there exist strong bonds formed between these metal atoms with surface oxygen sites. For the metal atoms adsorbed at edge and corner sites, the adsorption energy is much increased, consistent with our previous study of CO and Cl2 adsorption on MgO (001) surface. This illustrates that the low-coordinated sites, especially corner site, are more advantageous positions for those metal atoms adsorbed on MgO (001) surface. The Mulliken population analysis indicates that the electron transferred from MgO to the metal atoms were increased with the decrease of the coordination numbers, which may be one of the reasons for changing catalytic efficiency and selectivity of the metal particles supported by MgO.

  20. Hydrogen atom temperature measured with wavelength-modulated laser absorption spectroscopy in large scale filament arc negative hydrogen ion source

    Energy Technology Data Exchange (ETDEWEB)

    Nakano, H., E-mail: nakano@nifs.ac.jp; Goto, M.; Tsumori, K.; Kisaki, M.; Ikeda, K.; Nagaoka, K.; Osakabe, M.; Takeiri, Y.; Kaneko, O. [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 5095292 (Japan); Nishiyama, S.; Sasaki, K. [Graduate school of Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo 0608628 (Japan)

    2015-04-08

    The velocity distribution function of hydrogen atoms is one of the useful parameters to understand particle dynamics from negative hydrogen production to extraction in a negative hydrogen ion source. Hydrogen atom temperature is one of the indicators of the velocity distribution function. To find a feasibility of hydrogen atom temperature measurement in large scale filament arc negative hydrogen ion source for fusion, a model calculation of wavelength-modulated laser absorption spectroscopy of the hydrogen Balmer alpha line was performed. By utilizing a wide range tunable diode laser, we successfully obtained the hydrogen atom temperature of ∼3000 K in the vicinity of the plasma grid electrode. The hydrogen atom temperature increases as well as the arc power, and becomes constant after decreasing with the filling of hydrogen gas pressure.

  1. The photon scattering cross-sections of atomic hydrogen

    OpenAIRE

    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 tra...

  2. Fast metastable hydrogen atoms from H2 molecules: twin atoms

    Directory of Open Access Journals (Sweden)

    Trimèche A.

    2015-01-01

    Full Text Available It is a difficult task to obtain “twin atoms”, i.e. pairs of massive particles such that one can perform experiments in the same fashion that is routinely done with “twin photons”. One possible route to obtain such pairs is by dissociating homonuclear diatomic molecules. We address this possibility by investigating the production of metastable H(2s atoms coming from the dissociation of cold H2 molecules produced in a Campargue nozzle beam crossing an electron beam from a high intensity pulsed electron gun. Dissociation by electron impact was chosen to avoid limitations of target molecular excited states due to selection rules. Detectors placed several centimeters away from the collision center, and aligned with respect to possible common molecular dissociation channel, analyze the neutral fragments as a function of their time-of-flight (TOF through Lyman-α detection. Evidence for the first time observed coincidence of pairs of H(2s atoms obtained this way is presented.

  3. How solvent modulates hydroxyl radical reactivity in hydrogen atom abstractions.

    Science.gov (United States)

    Mitroka, Susan; Zimmeck, Stephanie; Troya, Diego; Tanko, James M

    2010-03-10

    The hydroxyl radical (HO*) is a highly reactive oxygen-centered radical whose bimolecular rate constants for reaction with organic compounds (hydrogen atom abstraction) approach the diffusion-controlled limit in aqueous solution. The results reported herein show that hydroxyl radical is considerably less reactive in dipolar, aprotic solvents such as acetonitrile. This diminished reactivity is explained on the basis of a polarized transition state for hydrogen abstraction, in which the oxygen of the hydroxyl radical becomes highly negative and can serve as a hydrogen bond acceptor. Because acetonitrile cannot participate as a hydrogen bond donor, the transition state cannot be stabilized by hydrogen bonding, and the reaction rate is lower; the opposite is true when water is the solvent. This hypothesis explains hydroxyl radical reactivity both in solution and in the gas phase and may be the basis for a "containment strategy" used by Nature when hydroxyl radical is produced endogenously.

  4. Hydrogen-related contrast in atomic force microscopy

    Science.gov (United States)

    Schmidt, René; Schwarz, Alexander; Wiesendanger, Roland

    2009-07-01

    We study the effect of hydrogen adsorption on gadolinium islands epitaxially grown on W(110) utilizing atomic force microscopy operated in the non-contact regime. In constant force images, gadolinium islands exhibit two height levels, corresponding to hydrogen covered and clean gadolinium areas, respectively. The experimentally measured height differences are strongly bias dependent, showing that the contrast pattern is dominated by electrostatic tip-sample forces. We interpret our experimental findings in terms of a local reduction of the work function and the presence of localized charges on hydrogen covered areas. Both effects lead to a variation of the contact potential difference between tip and surface areas, which are clean or hydrogen covered gadolinium. After clarifying the electrostatic contrast formation, we can unambiguously identify regions of clean gadolinium on the islands. These results are important for further magnetic exchange force microscopy based studies, because hydrogen also alters the magnetic properties locally.

  5. Manipulation of adsorbed atoms and creation of new structures on room-temperature surfaces with a scanning tunneling microscope.

    Science.gov (United States)

    Whitman, L J; Stroscio, J A; Dragoset, R A; Celotta, R J

    1991-03-01

    A general method of manipulating adsorbed atoms and molecules on room-temperature surfaces with the use of a scanning tunneling microscope is described. By applying an appropriate voltage pulse between the sample and probe tip, adsorbed atoms can be induced to diffuse into the region beneath the tip. The field-induced diffusion occurs preferentially toward the tip during the voltage pulse because of the local potential energy gradient arising from the interaction of the adsorbate dipole moment with the electric field gradient at the surface. Depending upon the surface and pulse parameters, cesium (Cs) structures from one nanometer to a few tens of nanometers across have been created in this way on the (110) surfaces of gallium arsenide (GaAs) and indium antimonide (InSb), including structures that do not naturally occur.

  6. On the hydrogen atom via Wigner-Heisenberg algebra

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues, R. de Lima [Universidade Federal de Campina Grande (UFCG), Cuite, PB (Brazil). Unidade Academica de Educacao]. E-mail: rafael@df.ufcg.edu.br; rafaelr@cbpf.br

    2008-07-01

    We extend the usual Kustaanheimo-Stiefel 4D {yields} 3D mapping to study and discuss a constrained super-Wigner oscillator in four dimensions. We show that the physical hydrogen atom is the system that emerges in the bosonic sector of the mapped super 3D system. (author)

  7. 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…

  8. Hydrogen atom spectrum and the lamb shift in noncommutative QED.

    Science.gov (United States)

    Chaichian, M; Sheikh-Jabbari, M M; Tureanu, A

    2001-03-26

    We have calculated the energy levels of the hydrogen atom as well as the Lamb shift within the noncommutative quantum electrodynamics theory. The results show deviations from the usual QED both on the classical and the quantum levels. On both levels, the deviations depend on the parameter of space/space noncommutativity.

  9. Three-body recombination in spin-polarized atomic hydrogen

    NARCIS (Netherlands)

    Goey, L.P.H. de; Berg, T.H.M. van de; Mulders, N.; Stoof, H.T.C.; Verhaar, B.J.; Glöckle, W.

    1986-01-01

    In view of the failure of the Kagan dipole mechanism to explain the magnetic field dependence of the H+H+H recombination rate in spin-polarized atomic hydrogen, we consider an additional process, the so-called dipole-exchange mechanism. Two simple approaches to estimate its consequences turn out to

  10. 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.

  11. 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.

  12. Experimental ionization of atomic hydrogen with few-cycle pulses

    CERN Document Server

    Pullen, M G; Laban, D E; Palmer, A J; Hanne, G F; Grum-Grzhimailo, A N; Abeln, B; Bartschat, K; Weflen, D; Ivanov, I; Kheifets, A; Quiney, H M; Litvinyuk, I V; Sang, R T; Kielpinski, D

    2011-01-01

    We present the first experimental data on strong-field ionization of atomic hydrogen by few-cycle laser pulses. We obtain quantitative agreement at the 10% level between the data and an {\\it ab initio} simulation over a wide range of laser intensities and electron energies.

  13. 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…

  14. 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…

  15. Higher-order Sternheimer shieldings of the hydrogen atom

    Science.gov (United States)

    Fowler, P. W.; Steiner, E.

    Multiple perturbation theory is used to calculate the response of the electric field gradient at the nucleus of the hydrogen atom to external non-uniform fields. The parallel component of the field gradient at the nucleus in an axial field F with gradient F' and second derivative F'' has the perturbation expansion: [Enlarge Image

  16. 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...

  17. Relativistic Transitions in the Hydrogenic Atoms

    CERN Document Server

    Boudet, R

    2009-01-01

    When one approaches the study of the quantal relativistic theory of the electron, one may be surprised by the gap which lies between the frame of the experiments, i.e. the real geometry of the space and time, and the abstraction of the complex matrices and spinors formalism employed in the presentation of the theory. This book uses a theory of the electron, introduced by David Hestenes, in which the mathematical language is the same as the one of the geometry of the space and time. Such a language not only allows one to find again the well known results concerning the one-electron atoms theory but furthermore leads easily to the resolution of problems considered for a long time without solution.

  18. Collisional excitation of water by hydrogen atoms

    CERN Document Server

    Daniel, F; Dagdigian, P J; Dubernet, M -L; lique, F; forêts, G Pineau des

    2014-01-01

    We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the close-coupling formalism, for total energies up to 12 000 cm$^{-1}$. From these calculations, we obtained collisional rate coefficients for the first 45 energy levels of both ortho- and para-H$_2$O and for temperatures in the range T = 5-1500 K. These rate coefficients are subsequently compared to the values previously published for the H$_2$O / He and H$_2$O / H$_2$ collisional systems. It is shown that no simple relation exists between the three systems and that specific calculations are thus mandatory.

  19. Production of Excited Atomic Hydrogen from Methane

    Science.gov (United States)

    Machacek, J. R.; Andrianarijaona, V. M.; Furst, J. E.; Gay, T. J.; Kilcoyne, A. L. D.; Landers, A. L.; McLaughlin, K. W.

    2009-05-01

    We have measured the production of Lyα and Hα fluorescence from atomic H for the photodissociation of CH4 by linearly-polarized photons with energies between 20 and 65 eV. Comparison between our Lyα relative cross section and that previously reported [1] show different peak height ratios. This also occurs in the Hα cross section when compared to previous data [2]. We do not observe as significant a drop in either cross section above 35 eV. Our measurements were taken with pressures two orders of magnitude lower than those used in ref. [1]. We present comparisons between data sets and a discussion of possible systematic effects. [1] H. Fukuzawa et al., J. Phys. B. 38, 565 (2005). [2] M. Kato et al., J. Phys. B. 35, 4383 (2002). Support provided by the NSF (Grant PHY-0653379), DOE (LBNL/ALS) and ANSTO (Access to Major Research Facilities Programme).

  20. Catalysis by Single Atoms: Water Gas Shift and Ethylene Hydrogenation

    Science.gov (United States)

    2009-04-20

    This adsorbed oxygen reacts with methane leading to combustion or partial oxidation to syngas at lower temperatures than in the existing commercial...600 Energy (eV) 28 To test the accuracy of reported ZrB2 atomic composition, we analyzed a hot-pressed ZrB2 sample supplied by Ceradyne. Fig. 26(a...specimens. 50um Electron Imaae 1 (a) (b) Figure 26. Analysis of boron-enriched ZrB2 sample supplied by Ceradyne: (a) SEM image (b) EDS counts (c

  1. Classical-field model of the hydrogen atom

    Science.gov (United States)

    Rashkovskiy, Sergey A.

    2017-02-01

    It is shown that all of the basic properties of the hydrogen atom can be consistently described in terms of classical electrodynamics if instead of considering the electron to be a particle, we consider an electrically charged classical wave field—an "electron wave"—which is held by the electrostatic field of the proton. It is shown that quantum mechanics must be considered not as a theory of particles but as 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 interpretation of atomic phenomena is given. It is shown that this explanation is only a misinterpretation of continuous deterministic processes. In the framework of classical electrodynamics, the nonlinear Schrödinger equation is obtained, which accounts for the inverse action of self-electromagnetic radiation of the electron wave and completely describes the spontaneous emissions of an atom.

  2. Hydrogen and muonic-Hydrogen Atomic Spectra in Non-commutative Space-Time

    CERN Document Server

    Haghighat, M

    2014-01-01

    Comparing electronic Hydrogen with muonic Hydrogen shows that the discrepancy in measurement of the Lamb shift in the both systems are relatively of order of $(\\frac{m_\\mu}{m_e})^{4-5}$. We explore the spectrum of Hydrogen atom in noncommutative $QED$ to compare the noncommutative effects on the both bound states. We show that in the Lorentz violating noncommutative QED the ratio of NC-corrections is $(\\frac{m_\\mu}{m_e})^3$ while in the Lorentz conserving NCQED is $(\\frac{m_\\mu}{m_e})^5$. An uncertainty about $1 \\,Hz\\ll 3\\,kHz$ in the Lamb shift of Hydrogen atom leads to an NC correction about $10 \\,MHz$ in the Lorentz violating noncommutative QED and about $400 \\,GHz$ in the Lorentz conserving noncommutative QED.

  3. Cold three-body collisions in hydrogen-hydrogen-alkali atomic system

    CERN Document Server

    Wang, Yujun; Esry, B D

    2010-01-01

    We have studied hydrogen-hydrogen-alkali three-body systems in the adiabatic hyperspherical representation. For the spin-stretched case, there exists a single $X$H molecular state when $X$ is one of the bosonic alkali atoms: $^7$Li, $^{23}$Na, $^{39}$K, $^{87}$Rb and $^{133}$Cs. As a result, the {\\em only} recombination process is the one that leads to formation of $X$H molecules, H+H+$X

  4. Solid Hydrogen Experiments for Atomic Propellants: Image Analyses

    Science.gov (United States)

    Palaszewski, Bryan

    2002-01-01

    This paper presents the results of detailed analyses of the images from experiments that were conducted on the formation of solid hydrogen particles in liquid helium. Solid particles of hydrogen were frozen in liquid helium, and observed with a video camera. The solid hydrogen particle sizes, their agglomerates, and the total mass of hydrogen particles were estimated. Particle sizes of 1.9 to 8 mm (0.075 to 0.315 in.) were measured. The particle agglomerate sizes and areas were measured, and the total mass of solid hydrogen was computed. A total mass of from 0.22 to 7.9 grams of hydrogen was frozen. Compaction and expansion of the agglomerate implied that the particles remain independent particles, and can be separated and controlled. These experiment image analyses are one of the first steps toward visually characterizing these particles, and allow designers to understand what issues must be addressed in atomic propellant feed system designs for future aerospace vehicles.

  5. 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.

  6. Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction.

    Science.gov (United States)

    Fletcher, Katharyn; Bunz, Uwe H F; Dreuw, Andreas

    2016-09-01

    We computed the mechanism of fluorescence quenching of benzaldehyde in water through relaxed potential energy surface scans. Time-dependent density functional theory calculations along the protonation coordinate from water to benzaldehyde reveal that photoexcitation to the bright ππ* (S3 ) state is immediately followed by ultrafast decay to the nπ* (S1 ) state. Evolving along this state, benzaldehyde (BA) abstracts a hydrogen atom, resulting in a BAH(.) and OH(.) radical pair. Benzaldehyde does not act as photobase in water, but abstracts a hydrogen atom from a nearby solvent molecule. The system finally decays back to the ground state by non-radiative decay and an electron transfers back to the OH(.) radical. Proton transfer from BAH(+) to OH(-) restores the initial situation, BA in water.

  7. Dynamical localization: Hydrogen atoms in magnetic and microwave fields

    Energy Technology Data Exchange (ETDEWEB)

    Benvenuto, F.; Casati, G. [Dipartimento di Fisica dellUniversita, Via Castelnuovo 7, 22100 Como (Italy); Shepelyansky, D.L. [Laboratoire de Physique Quantique, UMR C5626 du CNRS, Universite Paul Sabatier, 31062, Toulouse (France)

    1997-03-01

    We show that dynamical localization for excited hydrogen atoms in magnetic and microwave fields takes place at quite low microwave frequency ({omega}n{sup 3}{lt}1). Estimates of the localization length are given for different parameter regimes, showing that the quantum delocalization border drops significantly as compared to the case of zero magnetic field. This opens up broad possibilities for laboratory investigations. {copyright} {ital 1997} {ital The American Physical Society}

  8. Dirac Equation in Noncommutative Space for Hydrogen Atom

    CERN Document Server

    Adorno, T C; Chaichian, M; Gitman, D M; Tureanu, A

    2009-01-01

    We consider the energy levels of a hydrogen-like atom in the framework of $\\theta $-modified, due to space noncommutativity, Dirac equation with Coulomb field. It is shown that on the noncommutative (NC) space the degeneracy of the levels $2S_{1/2}, 2P_{1/2}$ and $ 2P_{3/2}$ is lifted completely, such that new transition channels are allowed.

  9. Dirac equation in noncommutative space for hydrogen atom

    Energy Technology Data Exchange (ETDEWEB)

    Adorno, T.C., E-mail: tadorno@nonada.if.usp.b [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05508-090 Sao Paulo, SP (Brazil); Baldiotti, M.C., E-mail: baldiott@fma.if.usp.b [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05508-090 Sao Paulo, SP (Brazil); Chaichian, M., E-mail: Masud.Chaichian@helsinki.f [Department of Physics, University of Helsinki and Helsinki Institute of Physics, PO Box 64, FIN-00014 Helsinki (Finland); Gitman, D.M., E-mail: gitman@dfn.if.usp.b [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05508-090 Sao Paulo, SP (Brazil); Tureanu, A., E-mail: Anca.Tureanu@helsinki.f [Department of Physics, University of Helsinki and Helsinki Institute of Physics, PO Box 64, FIN-00014 Helsinki (Finland)

    2009-11-30

    We consider the energy levels of a hydrogen-like atom in the framework of theta-modified, due to space noncommutativity, Dirac equation with Coulomb field. It is shown that on the noncommutative (NC) space the degeneracy of the levels 2S{sub 1/2}, 2P{sub 1/2} and 2P{sub 3/2} is lifted completely, such that new transition channels are allowed.

  10. Ground-state structures of atomic metallic hydrogen.

    Science.gov (United States)

    McMahon, Jeffrey M; Ceperley, David M

    2011-04-22

    Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92).

  11. Manufacture and deflagration of an atomic hydrogen propellant

    Science.gov (United States)

    Rosen, G.

    1974-01-01

    It is observed that the use of very low temperatures (in the range from 0.1 to 1.5 K) produced by advanced cryogenic apparatus and the use of very strong magnetic fields (in the range from 50 to 100 kG) produced by superconducting magnets can yield a significant improvement in the atomic hydrogen trapping effectiveness of an H2 matrix. The use of a radioactive beta-ray emiter isotope may yield H-H2 propellants (with a specific impulse of about 740 sec) by secondary electron impact dissociations of H2 in an impregnated matrix maintained below 1 K in a strong magnetic field. Another method for manufacturing an H-H2 propellant involves bombardment of supercooled solid H2 with a cyclotron-produced beam of 10-MeV hydrogen atoms. The matrix-isolated atomic hydrogen must be used directly without prior melting as a solid propellant, and an analysis of the steady deflagration is presented.

  12. Alkane desaturation by concerted double hydrogen atom transfer to benzyne.

    Science.gov (United States)

    Niu, Dawen; Willoughby, Patrick H; Woods, Brian P; Baire, Beeraiah; Hoye, Thomas R

    2013-09-26

    The removal of two vicinal hydrogen atoms from an alkane to produce an alkene is a challenge for synthetic chemists. In nature, desaturases and acetylenases are adept at achieving this essential oxidative functionalization reaction, for example during the biosynthesis of unsaturated fatty acids, eicosanoids, gibberellins and carotenoids. Alkane-to-alkene conversion almost always involves one or more chemical intermediates in a multistep reaction pathway; these may be either isolable species (such as alcohols or alkyl halides) or reactive intermediates (such as carbocations, alkyl radicals, or σ-alkyl-metal species). Here we report a desaturation reaction of simple, unactivated alkanes that is mechanistically unique. We show that benzynes are capable of the concerted removal of two vicinal hydrogen atoms from a hydrocarbon. The discovery of this exothermic, net redox process was enabled by the simple thermal generation of reactive benzyne intermediates through the hexadehydro-Diels-Alder cycloisomerization reaction of triyne substrates. We are not aware of any single-step, bimolecular reaction in which two hydrogen atoms are simultaneously transferred from a saturated alkane. Computational studies indicate a preferred geometry with eclipsed vicinal C-H bonds in the alkane donor.

  13. 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.

  14. Reactions of butadiyne. 1: The reaction with hydrogen atoms

    Science.gov (United States)

    Schwanebeck, W.; Warnatz, J.

    1984-01-01

    The reaction of hydrogen (H) atoms with butadiene (C4H2) was studied at room temperature in a pressure range between w mbar and 10 mbar. The primary step was an addition of H to C4H2 which is in its high pressure range at p 1 mbar. Under these conditions the following addition of a second H atom lies in the transition region between low and high pressure range. Vibrationally excited C4H4 can be deactivated to form buten-(1)-yne-(3)(C4H4) or decomposes into two C2H2 molecules. The rate constant at room temperature for primary step is given. The second order rate constant for the consumption of buten-(1)-yne-(3) is an H atom excess at room temperature is given.

  15. Allowed and forbidden transitions in artificial hydrogen and helium atoms.

    Science.gov (United States)

    Fujisawa, Toshimasa; Austing, David Guy; Tokura, Yasuhiro; Hirayama, Yoshiro; Tarucha, Seigo

    2002-09-19

    The strength of radiative transitions in atoms is governed by selection rules that depend on the occupation of atomic orbitals with electrons. Experiments have shown similar electron occupation of the quantized energy levels in semiconductor quantum dots--often described as artificial atoms. But unlike real atoms, the confinement potential of quantum dots is anisotropic, and the electrons can easily couple with phonons of the material. Here we report electrical pump-and-probe experiments that probe the allowed and 'forbidden' transitions between energy levels under phonon emission in quantum dots with one or two electrons (artificial hydrogen and helium atoms). The forbidden transitions are in fact allowed by higher-order processes where electrons flip their spin. We find that the relaxation time is about 200 micro s for forbidden transitions, 4 to 5 orders of magnitude longer than for allowed transitions. This indicates that the spin degree of freedom is well separated from the orbital degree of freedom, and that the total spin in the quantum dots is an excellent quantum number. This is an encouraging result for potential applications of quantum dots as basic entities for spin-based quantum information storage.

  16. 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...

  17. 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...

  18. Plasma screening effects on the energies of hydrogen atom

    Energy Technology Data Exchange (ETDEWEB)

    Soylu, A. [Department of Physics, Nigde University, 51240 Nigde (Turkey)

    2012-07-15

    A more general exponential cosine screened Coulomb potential is used for the first time to investigate the screening effects on the hydrogen atom in plasmas. This potential is examined for four different cases that correspond to four different type potentials when the different parameters are used in the potential within the framework of the well-known asymptotic iteration method. By solving the corresponding the radial Schroedinger equation with the screened and exponential cosine screened Coulomb potentials and comparing the obtained energy eigenvalues with the results of other studies, the applicability of the method to this kind of plasma physics problem is shown. The energy values of more general exponential cosine screened Coulomb potential are presented for various parameters in the potential. One of the advantages of the present potential is that it exhibits stronger screening effect than that of the exponential cosine screened Coulomb potential and it is also reduced to screened Coulomb and exponential cosine screened Coulomb as well as Coulomb potentials for special values of parameters. The parameters in the potential would be useful to model screening effects which cause an increase or decrease in the energy values of hydrogen atom in both Debye and quantum plasmas and in this manner this potential would be useful for the investigations of the atomic structure and collisions in plasmas.

  19. 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...

  20. In situ measurement of adsorbed nitrogen atoms for PA-MBE growth of group III nitrides on Si

    Energy Technology Data Exchange (ETDEWEB)

    Ohachi, Tadashi; Yamabe, Nobuhiko; Yamamoto, Yuka; Wada, Motoi [Department of Electrical Engineering, Doshisha University, Kyotababe, Kyoto (Japan); Ariyada, Osamu [Arios Inc. Akishima, Tokyo (Japan)

    2011-05-15

    An atom probe of two parallel electrodes is proposed to monitor adsorbed (ADS) nitrogen atoms in situ during growth of {beta}-Si{sub 3}N{sub 4} using indirect exposure of effusing active nitrogen beam from the radio frequency induction coupled plasma cell. The {beta}-Si{sub 3}N{sub 4} film is a component of a double buffer layer (DBL) AlN(0001)/{beta}-Si{sub 3}N{sub 4}/Si(111) to grow high quality the group III nitrides and their alloys on Si. Atom current between the parallel electrodes corresponds to flux of the ADS nitrogen atoms on the inside surface at the atom potential, V{sub A}. The ADS atom current received influence of wall and shutter of the cell, because adsorption of nitrogen atom depended wall condition such as temperature and the concentration of adatoms on the wall (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Asymptotics of Rydberg states for the hydrogen atom

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, L.E. [Virginia Univ., Charlottesville, VA (United States). Dept. of Mathematics; Villegas-Blas, C. [Universidad Nacional Autonoma de Mexico, Instituto de Matematicas, Unidad Cuernavaca, A. P. 273-3 Admon. 3, Cuernavaca Morelos 62251 (Mexico)

    1997-08-01

    The asymptotics of Rydberg states, i.e., highly excited bound states of the hydrogen atom Hamiltonian, and various expectations involving these states are investigated. We show that suitable linear combinations of these states, appropriately rescaled and regarded as functions either in momentum space or configuration space, are highly concentrated on classical momentum space or configuration space Kepler orbits respectively, for large quantum numbers. Expectations of momentum space or configuration space functions with respect to these states are related to time-averages of these functions over Kepler orbits. (orig.)

  2. Asymmetry of the natural line profile for the hydrogen atom.

    Science.gov (United States)

    Labzowsky, L N; Solovyev, D A; Plunien, G; Soff, G

    2001-10-01

    The asymmetry of the natural line profile for transitions in hydrogenlike atoms is evaluated within a QED framework. For the Lyman- alpha 1s-2p absorption transition in neutral hydrogen this asymmetry results in an additional energy shift of 2.929 856 Hz. For the 2s(1/2)-2p(3/2) transition it amounts to -1.512 674 Hz. As a new feature this correction turns out to be process dependent. The quoted numbers refer to the Compton-scattering process.

  3. 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.

  4. Wave mechanics in quantum phase space: hydrogen atom

    Institute of Scientific and Technical Information of China (English)

    LU Jun

    2007-01-01

    The rigorous sohutions of the stationary Schr(o)dinger equation for hydrogen atom are solved with the wave-mechanics method within the framework of the quantum phase-space representation established by Torres-Vega and Frederick. The "Fourier-like"projection transformations of wave function from the phase space to position and momentum spaces are extended to three-dimensional systems. The eigenfunctions in general position and momentum spaces could be obtained through the transformations from eigenfunction in the phase space.

  5. 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...

  6. Dynamics of hydrogen-like atom bounded by maximal acceleration

    CERN Document Server

    Friedman, Yaakov

    2012-01-01

    The existence of a maximal acceleration for massive objects was conjectured by Caianiello 30 years ago based on the Heisenberg uncertainty relations. Many consequences of this hypothesis have been studied, but until now, there has been no evidence that boundedness of the acceleration may lead to quantum behavior. In previous research, we predicted the existence of a universal maximal acceleration and developed a new dynamics for which all admissible solutions have an acceleration bounded by the maximal one. Based on W. K\\"{u}ndig's experiment, as reanalyzed by Kholmetskii et al, we estimated its value to be of the order $10^{19}m/s^2$. We present here a solution of our dynamical equation for a classical hydrogen-like atom and show that this dynamics leads to some aspects of quantum behavior. We show that the position of an electron in a hydrogen-like atom can be described only probabilistically. We also show that in this model, the notion of "center of mass" must be modified. This modification supports the no...

  7. Comment on "Wigner phase-space distribution function for the hydrogen atom"

    DEFF Research Database (Denmark)

    Dahl, Jens Peder; Springborg, Michael

    1999-01-01

    We object to the proposal that the mapping of the three-dimensional hydrogen atom into a four-dimensional harmonic oscillator can be readily used to determine the Wigner phase-space distribution function for the hydrogen atom. [S1050-2947(99)07005-5].......We object to the proposal that the mapping of the three-dimensional hydrogen atom into a four-dimensional harmonic oscillator can be readily used to determine the Wigner phase-space distribution function for the hydrogen atom. [S1050-2947(99)07005-5]....

  8. 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.

  9. Dirac equation in very special relativity for hydrogen atom

    Directory of Open Access Journals (Sweden)

    R.V. Maluf

    2014-11-01

    Full Text Available 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.

  10. 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.

  11. 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...

  12. Transient absorption spectra of the laser-dressed hydrogen atom

    Science.gov (United States)

    Murakami, Mitsuko; Chu, Shih-I.

    2013-10-01

    We present a theoretical study of transient absorption spectra of laser-dressed hydrogen atoms, based on numerical solutions of the time-dependent Schrödinger equation. The timing of absorption is controlled by the delay between an extreme ultra violet (XUV) pulse and an infrared (IR) laser field. The XUV pulse is isolated and several hundred attoseconds in duration, which acts as a pump to drive the ground-state electron to excited p states. The subsequent interaction with the IR field produces dressed states, which manifest as sidebands between the 1s-np absorption spectra separated by one IR-photon energy. We demonstrate that the population of dressed states is maximized when the timing of the XUV pulse coincides with the zero crossing of the IR field, and that their energies can be manipulated in a subcycle time scale by adding a chirp to the IR field. An alternative perspective to the problem is to think of the XUV pulse as a probe to detect the dynamical ac Stark shifts. Our results indicate that the accidental degeneracy of the hydrogen excited states is removed while they are dressed by the IR field, leading to large ac Stark shifts. Furthermore, we observe the Autler-Townes doublets for the n=2 and 3 levels using the 656 nm dressing field, but their separation does not agree with the prediction by the conventional three-level model that neglects the dynamical ac Stark shifts.

  13. Structural, electronic, and magnetic properties of transition-metal atom adsorbed two-dimensional GaAs nanosheet

    Science.gov (United States)

    Luo, Jia; Xiang, Gang; Yu, Tian; Lan, Mu; Zhang, Xi

    2016-09-01

    By using first-principles calculations within the framework of density functional theory, the electronic and magnetic properties of 3d transitional metal (TM) atoms (from Sc to Zn) adsorbed monolayer GaAs nanosheets (GaAsNSs) are systematically investigated. Upon TM atom adsorption, GaAsNS, which is a nonmagnetic semiconductor, can be tuned into a magnetic semiconductor (Sc, V, and Fe adsorption), a half-metal (Mn adsorption), or a metal (Co and Cu adsorption). Our calculations show that the strong p-d hybridization between the 3d orbit of TM atoms and the 4p orbit of neighboring As atoms is responsible for the formation of chemical bonds and the origin of magnetism in the GaAsNSs with Sc, V, and Fe adsorption. However, the Mn 3d orbit with more unpaired electrons hybridizes not only with the As 4p orbit but also with the Ga 4p orbit, resulting in a stronger exchange interaction. Our results may be useful for electronic and magnetic applications of GaAsNS-based materials. Project supported by the National Natural Science Foundation of China (Grant No. 11174212).

  14. 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.

  15. NO2 interaction with Au atom adsorbed on perfect and defective MgO(100) surfaces: density functional theory calculations.

    Science.gov (United States)

    Ammar, H Y; Eid, Kh M

    2013-10-01

    The interactions of nitrogen dioxide molecule (NO2) on Au atom adsorbed on the surfaces of metal oxide MgO (100) on both anionic (O2-) and defect (F(s) and F(s)(+)-centers) sites have been studied using the Density Functional Theory (DFT) in combination with embedded cluster model. The adsorption energies of NO2 molecule (N-down as well as O-down) on O(-2), F(s) and F(s)(+)-sites were considered. Full optimization for the additive materials and partial optimization for MgO substrate surfaces have been done. The formation energies were evaluated for F(s) and F(s)(+) of MgO substrate surfaces. Some parameters, the Ionization Potential (IP) and electron Affinity (eA), for defect free and defect containing surfaces have been calculated. The interaction properties of NO2 have been analyzed in terms of the adsorption energy, the electron donation (basicity), the elongation of N-O bond length and the charge distribution by using Natural Bond Orbital (NBO) analysis. The adsorption properties were examined by calculation of the Density of State (DOS). The presence of the Au atom increases the surface chemistry of the anionic O(2-)-site of MgO substrate surfaces. On the other hand, the presence of the Au atom decreases the surface chemistry of the F(s) and F(s)(+)-sites of MgO substrate surfaces. Generally, the NO2 molecule is strongly adsorbed (chemisorption) on the MgO substrate surfaces containing F(s) and F(s)(+)-centers.

  16. 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.

  17. 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…

  18. Explicit expressions and recurrence formulas of radial average value for N-dimensional hydrogen atom

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    In this paper, two recurrence formulas for radial average values of N-dimensional hydrogen atom are derived. Explicit results can be applied to discuss average value of centrifugal potential energy and other physical quantities. The relevant results of the usual hydrogen atom are contained in more general conclusion of this paper as special cases.

  19. Which hydrogen atom of toluene protonates PAH molecules in (+)-mode APPI MS analysis?

    Science.gov (United States)

    Ahmed, Arif; Ghosh, Manik Kumer; Choi, Myung Chul; Choi, Cheol Ho; Kim, Sunghwan

    2013-03-01

    A previous study (Ahmed, A. et al., Anal. Chem. 84, 1146-1151( 2012) reported that toluene used as a solvent was the proton source for polyaromatic hydrocarbon compounds (PAHs) that were subjected to (+)-mode atmospheric-pressure photoionization. In the current study, the exact position of the hydrogen atom in the toluene molecule (either a methyl hydrogen or an aromatic ring hydrogen) involved in the formation of protonated PAH ions was investigated. Experimental analyses of benzene and anisole demonstrated that although the aromatic hydrogen atom of toluene did not contribute to the formation of protonated anthracene, it did contribute to the formation of protonated acridine. Thermochemical data and quantum mechanical calculations showed that the protonation of anthracene by an aromatic ring hydrogen atom of toluene is endothermic, while protonation by a methyl hydrogen atom is exothermic. However, protonation of acridine by either an aromatic ring hydrogen or a methyl hydrogen atom of toluene is exothermic. The different behavior of acridine and anthracene was attributed to differences in gas-phase basicity. It was concluded that both types of hydrogen in toluene can be used for protonation of PAH compounds, but a methyl hydrogen atom is preferred, especially for non-basic compounds.

  20. Symmetry-resolved spectroscopy by detection of a metastable hydrogen atom for investigating the doubly excited states of molecular hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Odagiri, Takeshi; Kumagai, Yoshiaki; Tanabe, Takehiko; Nakano, Motoyoshi; Kouchi, Noriyuki [Department of Chemistry, Tokyo Institute of Technology, Meguro-ku, Tokyo 152-8551 (Japan); Suzuki, Isao H, E-mail: joe@chem.titech.ac.j [Photon Factory, IMSS, KEK, Tsukuba, Ibaraki 305-0801 (Japan)

    2009-11-01

    Symmetry-resolved spectroscopy for investigating the doubly excited states of molecular hydrogen has been newly developed, where a metastable hydrogen atom dissociating in a direction parallel and perpendicular to the electric vector of the linearly polarized incident light is detected.

  1. Exchange of carbon-bound hydrogen atoms ortho to the hydroxyl group in tyrosine.

    Science.gov (United States)

    Martin, R B; Morlino, V J

    1965-10-22

    The carbon-bound hydrogen atoms of tyrosine that exchange with solvent protons in strongly acid solutions at about 100 degrees C are not the methylene hydrogen atoms but a pair on the aromatic ring. Of the two pairs of protons on the aromatic ring, observed in the proton magnetic resonance spectra, the pair at higher field undergoes exchange in 2.4N DCI at 100 degrees C. Other hydrogen atoms, attached either to aliphatic or aromatic carbon atoms, exhibit no noticeable exchange under the same conditions. From a chemicalshift analysis the exchanging protons are assigned as those ortho to the hydroxyl group on the aromatic ring.

  2. Two-photon photoemission investigation of electronic and dynamical properties of alkali atoms adsorbed on noble metal surfaces

    Science.gov (United States)

    Sametoglu, Vahit

    We present a systematic time-resolved two-photon photoemission study of the electronic and dynamical properties of Li through Cs adsorbed on Cu(111) and Ag(111) surfaces. A fundamental problem in surface science is how to describe the electronic structure of a chemisorption interface based on the intrinsic properties of the interacting materials. Because of their simple s-electron structure, elements of the alkali atom group comprise paradigmatic adsorbates in many theories of chemisorption, whereas the complementary experimental studies are sparse and incomplete. Through a combination of spectroscopic and femtosecond time-resolved surface measurements, we are able to probe systematically the binding energies, symmetries, and electron and nuclear relaxation dynamics of the initially unoccupied alkali atom resonances. As a prelude, we study the two-photon photoemission process occurring at the bare Ag(111) surface. We develop a quantitative model for two-photon photoemission process, where the nonresonant and k-dependent two-photon absorption between the lower and upper sp-bands is modeled by the optical Bloch equations, and the angle-dependent intensities are described by the Fresnel equations. Our two-photon photoemission spectra of Li through Cs chemisorbed Cu(111) and Ag(111) surfaces reveal two resonances with the m = 0 and m = +/-1 symmetry ('m' is the projection of the orbital angular momentum 'l' onto the surface plane). For the m = 0 resonance, which is derived from the hybridization of the ns and npz orbitals of alkali atoms, we find a binding energy of 1.84--1.99 eV below the vacuum level, which is independent of the alkali atom period, and tunes with coverage in a universal manner. At 0.3--0.7 eV higher energy, we discover and identify the m = +/-1 resonance by its characteristic angular intensity distribution, which derives from the antisymmetry of the npx and npy orbitals. We implement a quantitative model for the alkali atom chemisorption based on the

  3. 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.

  4. 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.

  5. Metal-Free Hydrogen Atom Transfer from Water: Expeditious Hydrogenation of N-Heterocycles Mediated by Diboronic Acid.

    Science.gov (United States)

    Xia, Yun-Tao; Sun, Xiao-Tao; Zhang, Ling; Luo, Kai; Wu, Lei

    2016-11-21

    A hydrogenation of N-heterocycles mediated by diboronic acid with water as the hydrogen atom source is reported. A variety of N-heterocycles can be hydrogenated with medium to excellent yields within 10 min. Complete deuterium incorporation from stoichiometric D2 O onto substrates further exemplifies the H/D atom sources. Mechanism studies reveal that the reduction proceeds with initial 1,2-addition, in which diboronic acid synergistically activates substrates and water via a six-membered ring transition state.

  6. The EAGLE simulations: atomic hydrogen associated with galaxies

    Science.gov (United States)

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

    2017-02-01

    We examine the properties of atomic hydrogen (H I) associated with galaxies in the Evolution and Assembly of GaLaxies and their Environments (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 H I 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 H I column densities, leading to an H I deficiency in low-mass (M⋆ standard-resolution simulations. The largest volume simulation reproduces the observed clustering of H I systems, and its dependence on H I richness. At fixed M⋆, galaxies acquire more H I in simulations with stronger feedback, as they become associated with more massive haloes and higher infall rates. They acquire less H I in simulations with a greater star formation efficiency, since the star formation and feedback necessary to balance the infall rate is produced by smaller gas reservoirs. The simulations indicate that the H I of present-day galaxies was acquired primarily by the smooth accretion of ionized, intergalactic gas at z ≃ 1, which later self-shields, and that only a small fraction is contributed by the reincorporation of gas previously heated strongly by feedback. H I reservoirs are highly dynamic: over 40 per cent of H I associated with z = 0.1 galaxies is converted to stars or ejected by z = 0.

  7. Emission of fast non-Maxwellian hydrogen atoms in low-density laboratory plasma

    Science.gov (United States)

    Brandt, Christian; Marchuk, Oleksandr; Pospieszczyk, Albrecht; Dickheuer, Sven

    2017-03-01

    The source of strong and broad emission of the Balmer-α line in mixed plasmas of hydrogen (or deuterium) and noble gases in front of metallic surfaces is a subject of controversial discussion of many plasma types. In this work the excitation source of the Balmer lines is investigated by means of optical emission spectroscopy in the plasma device PSI-2. Neutral fast non-Maxwellian hydrogen atoms are produced by acceleration of hydrogen ions towards an electrode immersed into the plasma. By variation of the electrode potential the energy of ions and in turn of reflected fast atoms can be varied in the range of 40-300 eV. The fast atoms in front of the electrode are observed simultaneously by an Echelle spectrometer (0.001 nm/channel) and by an imaging spectrometer (0.01 nm/channel) up to few cm in the plasma. Intense excitation channels of the Balmer lines are observed when hydrogen is mixed with argon or with krypton. Especially in Ar-H and Ar-D mixed plasmas the emission of fast hydrogen atoms is very strong. Intermixing hydrogen with other noble gases (He, Ne or Xe) one observes the same effect however the emission is one order of magnitude less compared to Kr-H or Kr-D plasmas. It is shown, that the key process, impacting this emission, is the binary collision between the fast neutral hydrogen atom and the noble gas atom. Two possible sources of excitation are discussed in details: one is the excitation of hydrogen atoms by argon atoms in the ground state and the second one is the process of the so-called excitation transfer between the metastable states of noble gases and hydrogen. In the latter case the atomic data for excitation of Balmer lines are still not available in literature. Further experimental investigations are required to conclude on the source process of fast atom emission.

  8. 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 [Univ. of California, Berkeley, CA (United States)

    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 (√3x√3)R30° 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(√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.

  9. 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 ...

  10. Adsorption of hydrogen atoms on Pd (211),(311) and (511) stepped defective surfaces

    Institute of Scientific and Technical Information of China (English)

    HOU Lu-bing; DENG Hui-qiu; HU Wang-yu

    2006-01-01

    Using embedded-atom-method potential for Pd and MORSE potential for the interaction between H and Pd atoms,the adsorption properties of H atoms on Pd (211),(311) and (511) stepped defective surfaces were calculated systematically. For Pd (311) surface,it is found that the four-fold hollow sites H4 are the preferable sites for H atoms being adsorbed on these Pd defective surfaces. The sites H4 are the most stable adsorbed sites and the three-fold hollow sites Hf and Hh are metastable ones. The calculated results are in reasonable agreement with the HREELS experiment results. For the (211) and (511) stepped defective surfaces of Pd,our calculation shows that the most stable adsorption sites are H5 and H2 respectively,both of them are four fold hollow sites.

  11. Time-of-Flight Spectroscopy of Muonic Hydrogen Atoms and Molecules

    CERN Document Server

    Fujiwara, M C; Bailey, J M; Beer, G A; Beveridge, J L; Faifman, M P; Huber, T M; Kammel, P; Kim, S K; Knowles, P E; Kunselman, A R; Markushin, V E; Marshall, G M; Mason, G R; Mulhauser, F; Olin, A; Petitjean, C; Porcelli, T A; Zmeskal, J

    2001-01-01

    Studies of muonic hydrogen atoms and molecules have been performed traditionally in bulk targets of gas, liquid or solid. At TRIUMF, Canada's meson facility, we have developed a new type of target system using multilayer thin films of solid hydrogen, which provides a beam of muonic hydrogen atoms in vacuum. Using the time-of-flight of the muonic atoms, the energy-dependent information of muonic reactions are obtained in direct manner. We discuss some unique measurements enabled by the new technique, with emphasis on processes relevant to muon catalyzed fusion.

  12. Time-of-flight spectroscopy of muonic hydrogen atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Fujiwara, M.C. [Dept. of Physics and Astronomy, Univ. of British Columbia, Vancouver, BC (Canada)]|[Dept. of Physics, Faculty of Science, Univ. of Tokyo (Japan); Adamczak, A. [Inst. of Nuclear Physics, Krakow (Poland); Bailey, J.M. [Chester Technology, Chester (United Kingdom); Beer, G.A.; Mason, G.R. [Dept. of Physics and Astronomy, Univ. of Victoria, BC (Canada); Beveridge, J.L.; Marshall, G.M.; Olin, A. [TRIUMF, Vancouver, BC (Canada); Faifman, M.P. [Russian Research Center, Kurchatov Inst., Moscow (Russian Federation); Huber, T.M. [Dept. of Physics, Gustavus Adolphus Coll., St. Peter, MN (United States); Kammel, P. [Dept. of Physics and Lawrence Berkeley National Lab., Univ. of California, Berkeley, CA (United States); Kim, S.K. [Dept. of Physics, Jeonbuk National Univ., Jeonju City (Korea); Knowles, P.E.; Mulhauser, F. [Inst. of Physics, Univ. of Fribourg (Switzerland); Kunselman, A.R. [Dept. of Physics and Astronomy, Univ. of Wyoming, Laramie, WY (United States); Markushin, V.E.; Petitjean, C. [Paul Scherrer Inst., Villigen (Switzerland); Porcelli, T.A. [Dept. of Physics, Univ. of Northern British Columbia, Prince George, BC (Canada); Zmeskal, J. [Inst. for Medium Energy Physics, Austrian Academy of Sciences, Vienna (Austria)

    2001-07-01

    Studies of muonic hydrogen atoms and molecules have been performed traditionally in bulk targets of gas, liquid or solid. At TRIUMF, Canada's meson facility, we have developed a new type of target system using multilayer thin films of solid hydrogen, which provides a beam of muonic hydrogen atoms in vacuum. Using the time-of-flight of the muonic atoms, the energy-dependent information of muonic reactions are obtained in direct manner.We discuss some unique measurements enabled by the new technique, with emphasis on processes relevant to muon catalyzed fusion.

  13. Tunable Adsorption and Desorption of Hydrogen Atoms on Single-Walled Carbon Nanotubes

    Institute of Scientific and Technical Information of China (English)

    赵明文; 夏日源; 马玉臣; 英敏菊; 刘向东; 梅良模

    2002-01-01

    Chemical adsorption and desorption of hydrogen atoms on single-walled carbon nanotubes (SWNTs) are investi-gated by using molecular dynamics simulations. It is found that the adsorption and desorption energy of hydrogenatoms depend on the hydrogen coverage and the diameter of the SWNTs. Hydrogen-adsorption geometry at thecoverage of 1.0 is more energetically stable. The adsorption energy decreases with the increasing diameter ofthe armchair tubes. The adsorption and desorption energy of hydrogen atoms can be modified reversibly byexternally radial deformation. The averaged C-H bond energy on the high curvature sites of the deformed tubeincreases with increasing radial deformation, while that on the low curvature sites decreases.

  14. Highly excited hydrogen in strong d. c. electric fields: atomic engineering

    Energy Technology Data Exchange (ETDEWEB)

    Nayfeh, M.H.

    1988-03-01

    We excite atomic hydrogen from the ground state via a three-photon process to high-lying excited states in the presence of strong d.c. electric fields. The external field is used to manipulate, control, and design specific atomic structures. We can construct nearly 'one-dimensional' atoms whose electronic distributions are highly extended along the field, and which may have enormous electric dipole moments ('giant-dipole atoms').

  15. 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.

  16. Removal of hydrogen sulfide by clinoptilolite in a fixed bed adsorber

    Energy Technology Data Exchange (ETDEWEB)

    Yasyerli, S.; Ar, I.; Dogu, G.; Dogu, T. [Gazi University, Ankara (Turkey). Dept. of Chemical Engineering

    2002-11-01

    Due to its toxic and corrosive nature, H{sub 2}S should be safely removed from the gases produced in gasification or combustion processes. In this study, adsorption of hydrogen sulfide was investigated on a natural zeolite, namely clinoptilolite. H{sub 2}S adsorption characteristics of Western Anatolian clinoptilolite was studied in a fixed-bed system at different temperatures between 100 and 600{sup o}C at atmospheric pressure. H{sub 2}S adsorption capacity of clinoptilolite was found to be about 0.03 g S/g clinoptilolite at 600{sup o}C. A deactivation model considering concentration dependence of activity term was applied to experimental results and adsorption rate constant and activation energy values were evaluated. Good agreement of the experimental breakthrough curves with the model predictions was observed.

  17. The role of final-state correlations in recombination of atomic hydrogen

    NARCIS (Netherlands)

    Stoof, H.T.C.; Goey, L.P.H. de; Verhaar, B.J.; Glöckle, W.

    1987-01-01

    We calculate the rate-constant for recombination in the bulk of a spin-polarized atomic hydrogen gas. We use an exact initial state and include the most essential collision aspects of the final state, except for rearrangement.

  18. 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.

  19. 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

  20. Bubble growth from clustered hydrogen and helium atoms in tungsten under a fusion environment

    Science.gov (United States)

    You, Yu-Wei; Kong, Xiang-Shan; Wu, Xuebang; Liu, C. S.; Chen, J. L.; Luo, G.-N.

    2017-01-01

    Bubbles seriously degrade the mechanical properties of tungsten and thus threaten the safety of nuclear fusion devices, however, the underlying atomic mechanism of bubble growth from clustered hydrogen and helium atoms is still mysterious. In this work, first-principles calculations are therefore carried out to assess the stability of tungsten atoms around both hydrogen and helium clusters. We find that the closest vacancy-formation energies of interstitial hydrogen and helium clusters are substantially decreased. The first-nearest and second-nearest vacancy-formation energies close to vacancy-hydrogen clusters decrease in a step-like way to  ˜0, while those close to vacancy-helium clusters are reduced almost linearly to  ˜-5.46 eV when atom number reaches 10. The vacancy-formation energies closest to helium clusters are more significantly reduced than those nearest to hydrogen clusters, whatever the clusters are embedded at interstitial sites or vacancies. The reduction of vacancy-formation energies results in instability and thus emission of tungsten atoms close to interstitial helium and vacancy-helium clusters, which illustrates the experimental results, that the tungsten atoms can be emitted from the vicinity of vacancy-helium clusters. In addition, the emission of unstable tungsten atoms close to hydrogen clusters may become possible once they are disturbed by the environment. The emission of tungsten atoms facilitates the growth and evolution of hydrogen and helium clusters and ultimately the bubble formation. The results also explain the bubble formation even if no displacement damage is produced in tungsten exposed to low-energy hydrogen and helium plasma.

  1. Hyperfine splitting in non-relativistic QED: uniqueness of the dressed hydrogen atom ground state

    CERN Document Server

    Amour, Laurent

    2011-01-01

    We consider a free hydrogen atom composed of a spin-1/2 nucleus and a spin-1/2 electron in the standard model of non-relativistic QED. We study the Pauli-Fierz Hamiltonian associated with this system at a fixed total momentum. For small enough values of the fine-structure constant, we prove that the ground state is unique. This result reflects the hyperfine structure of the hydrogen atom ground state.

  2. Does God Play Dice with Universe The Hydrogen Atomic Model of Bohr and de Broglie

    CERN Document Server

    Kamenov, P S

    1999-01-01

    In this paper it is shown that if one accept assumption of de Broglie that "unitary wave-particle" exists simultaneously and this coexistence is real, then one can find the mean life time of the hydrogen atom of Bohr (intensities). Something more, the acceptance of de Broglie's ideas show that a single excited hydrogen atom decays at exactly predictable moment (after excitation). The natural width of excited hydrogen atoms are found using the Bohr's model of this atom and de Broglie's ideas. The mean life time of the excited states is a characteristic only of a statistical ensemble of many atoms and coincide exactly with experimental data and can be used for analytical applications. It is shown also that resonant Mossbauer absorption in time domain provides a qualitative evidence of the existence of "own lifetime" for first excited states of the nuclei.

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

    OpenAIRE

    Borisyuk, P. V.; Vasilyev, O S; Krasavin, A.V.; Lebedinskii, Yu Yu; V. I. Troyan; Tkalya, E. V.

    2015-01-01

    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 ...

  4. Fluorescence (TALIF) measurement of atomic hydrogen concentration in a coplanar surface dielectric barrier discharge

    Science.gov (United States)

    Mrkvičková, M.; Ráheľ, J.; Dvořák, P.; Trunec, D.; Morávek, T.

    2016-10-01

    Spatially and temporally resolved measurements of atomic hydrogen concentration above the dielectric of coplanar barrier discharge are presented for atmospheric pressure in 2.2% H2/Ar. The measurements were carried out in the afterglow phase by means of two-photon absorption laser-induced fluorescence (TALIF). The difficulties of employing the TALIF technique in close proximity to the dielectric surface wall were successfully addressed by taking measurements on a suitable convexly curved dielectric barrier, and by proper mathematical treatment of parasitic signals from laser-surface interactions. It was found that the maximum atomic hydrogen concentration is situated closest to the dielectric wall from which it gradually decays. The maximum absolute concentration was more than 1022 m-3. In the afterglow phase, the concentration of atomic hydrogen above the dielectric surface stays constant for a considerable time (10 μs-1 ms), with longer times for areas situated farther from the dielectric surface. The existence of such a temporal plateau was explained by the presented 1D model: the recombination losses of atomic hydrogen farther from the dielectric surface are compensated by the diffusion of atomic hydrogen from regions close to the dielectric surface. The fact that a temporal plateau exists even closest to the dielectric surface suggests that the dielectric surface acts as a source of atomic hydrogen in the afterglow phase.

  5. Atomic-Scale Mechanism for Hydrogenation of o-Cresol on Pt Catalysis

    Science.gov (United States)

    Li, Yaping; Liu, Zhimin; Xue, Wenhua; Crossley, Steven; Jentoft, Friederike; Wang, Sanwu

    Biofuels derived from lignocellulosic biomass have received significant attention lately due to increasing environmental concerns. With first-principles density-functional theory and ab initio molecular dynamic simulations, we investigated the atomic-scale mechanism of o-cresol hydrogenation on the Pt(111) surface. The formation of 2-methyl-cyclohexanone (the intermediate product) was found to involve two steps. The first step is the dehydrogenation, that is, the H atom in the hydroxyl group moves to the Pt surface. The second step is the hydrogenation, that is, the H atoms on Pt react with the carbon atoms in the aromatic ring. The first step involves a smaller barrier, suggesting that dehydrogenation occurs first, followed by hydrogenation of the ring. In particular, tautomerization is found to occur via a two-step process over the catalyst. On the other hand, 2-methyl-cyclohexanol (the final product) is produced through two paths. One is direct hydrogenation of the aromatic ring. Another pathway includes partial hydrogenation of the ring, dehydrogenation of -OH group, finally hydrogenation of remaining C atoms and the O atom. Our theoretical results agree well with the experimental observations. Supported by DOE (DE-SC0004600). This research used the supercomputer resources of NERSC, XSEDE, TACC.

  6. Continuum effects on positron scattering of atomic hydrogen at intermediate energies

    Energy Technology Data Exchange (ETDEWEB)

    Ratnavelu, Kuru [Quantum Scattering Theory Group, Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia). E-mail: j2kurun at umcsd.um.edu.my; Rajagopal, Kalai Kumar [Quantum Scattering Theory Group, Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    1999-07-28

    An optical potential method to study the positron-hydrogen atom scattering system within the close-coupling framework that includes both the positron-hydrogen and positronium-proton channels has been implemented. Ionization, positronium formation and total cross sections are reported and are compared to other available theoretical and experimental data. (author00.

  7. FTIR spectroscopy and thermodynamics of hydrogen adsorbed in a cross-linked polymer.

    Science.gov (United States)

    Spoto, Giuseppe; Vitillo, Jenny G; Cocina, Donato; Damin, Alessandro; Bonino, Francesca; Zecchina, Adriano

    2007-09-28

    The adsorption of H(2) in a cross-linked poly(styrene-co-divinylbenzene) (St-DVB) microporous polymer (BET surface area 920 m(2) g(-1)) is studied by volumetric and gravimetric methods, FTIR spectroscopy at variable temperature (300-14 K) and ab initio calculations. At 77 K the polymer reversibly stores up to 1.3 mass% H(2) at a pressure of 1 bar and 1.8 mass% at 10 bar. The adsorption process involves the specific interaction of H(2) with the structural phenyl rings through weak dispersive forces. The interacting molecules become IR active and give rise to vibrational and rotational-vibrational manifestations which are affected by the temperature, the contact time and the H(2) equilibrium pressure. The spectra of the H(2)/St-DVB system reported here represent the first IR evidence of the adsorption of hydrogen on unsaturated molecules. The adsorption enthalpy is evaluated by the VTIR (variable temperature IR spectroscopy) method (C. Otero Areán et al., Phys. Chem. Chem. Phys., 2007, DOI: 10.1039/b615535a) and compared with the results of ab initio calculations for the H(2)/benzene interaction and with literature data.

  8. Hydrogen vibrational density of states of adsorbed water on rare-earth modified zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Loong, C.K.; Iton, L.E. [Argonne National Lab., IL (United States); Ozawa, Masakuni [Nagoya Institute of Technology, Gifu (Japan)

    1994-07-20

    Rare-earth (RE) doped ZrO{sub 2} prepared by a method of coprecipitation from aqueous solution shows many properties such as good thermal stability and large surface area ({approximately}80 m{sup 2}/g) that are suitable for use as catalyst supports and sorbents for a variety of molecules. The authors have measured the vibrational densities of states of surface hydroxyl groups as well as physisorbed water molecules in La{sub 0.1}Zr{sub 0.9}O{sub 1.95} and Nd{sub 0.1}Zr{sub 0.9}O{sub 1.95} by inelastic neutron scattering. The spectrum of dry RE-ZrO{sub 2} exhibits a peak at about 455 meV characteristic of the O-H stretch vibrations of surface hydroxyl groups. At a submonolayer coverage of H{sub 2}O this peak broadens and shifts to a slightly lower energy. At higher coverage three bands, corresponding to the O-H stretch ({approximately}430 meV), H-O-H bend ({approximately}200 meV) and librational motion ({approximately}80 meV), were observed. The decreasing energy and larger width of the OH stretch band with increasing H{sub 2}O coverage indicate the influence of hydrogen bonding on the motion of water molecules.

  9. 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.

  10. 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

    2016-05-01

    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.

  11. Resonant Scattering of Muonic Hydrogen Atoms and Dynamics of Muonic Molecular Complex

    CERN Document Server

    Fujiwara, M C; Bailey, J M; Beer, G A; Beveridge, J L; Faifman, M P; Huber, T M; Kammel, P; Kim, S K; Knowles, P E; Kunselman, A R; Maier, M; Markushin, V E; Marshall, G M; Martoff, C J; Mason, G R; Mulhauser, F; Olin, A; Petitjean, C; Porcelli, T A; Wozniak, J; Zmeskal, J

    2001-01-01

    Resonant scattering of muonic hydrogen atoms via back decay of molecular complex, a key process in the understanding of epithermal muonic molecular formation, is analyzed. The limitations of the effective rate approximation are discussed and the importance of the explicit treatment of the back decay is stressed. An expression of the energy distribution for the back-decayed atoms is given.

  12. 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, ...

  13. Trapping of hydrogen atoms inside small beryllium clusters and their ions

    Science.gov (United States)

    Naumkin, F. Y.; Wales, D. J.

    2016-08-01

    Structure, stability and electronic properties are evaluated computationally for small Ben (n = 5-9) cluster cages accommodating atomic H inside and forming core-shell species. These parameters are predicted to vary significantly upon insertion of H, for ionic derivatives, and with the system size. In particular, the energy barrier for H-atom exit from the cage changes significantly for ions compared to the neutral counterparts. The corresponding effects predicted for cage assemblies suggest the possibility of efficient charge-control of hydrogen release. This, together with a high capacity for storing hydrogen in extended such assemblies might indicate a possible way towards feasible hydrogen-storage solutions.

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

    OpenAIRE

    2015-01-01

    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 Kon 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...

  15. 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.

  16. Hot-Wire generated atomic hydrogen and its impact on thermal ALD in $TiCl_4/NH_3$ system

    NARCIS (Netherlands)

    Van Bui, H.; Kovalgin, A.Y.; Aarnink, A.A.I.; Wolters, R.A.M.

    2013-01-01

    We present the generation of atomic hydrogen made by the dissociation of molecular hydrogen upon collision with a tungsten (W) filament kept at a high temperature (T ≈ 1600–1900◦C). We demonstrate the ability to create atomic hydrogen and to introduce it in short pulses in experiments on etching of

  17. Modeling of hydrogen atom diffusion and response behavior of hydrogen sensors in Pd–Y alloy nanofilm

    Science.gov (United States)

    Liu, Yi; Li, Yanli; Huang, Pengcheng; Song, Han; Zhang, Gang

    2016-11-01

    To detect hydrogen gas leakage rapidly, many types of hydrogen sensors containing palladium alloy film have been proposed and fabricated to date. However, the mechanisms and factors that determine the response rate of such hydrogen sensor have not been established theoretically. The manners in which response time is forecasted and sensitive film is designed are key issues in developing hydrogen sensors with nanometer film. In this paper, a unilateral diffusion model of hydrogen atoms in Pd alloy based on Fick’s second law is proposed to describe the Pd–H reaction process. Model simulation shows that the hydrogen sensor response time with Pd alloy film is dominated by two factors (film thickness and hydrogen diffusion coefficient). Finally, a series of response rate experiments with varying thicknesses of Pd–Y (yttrium) alloy film are implemented to verify model validity. Our proposed model can help researchers in the precise optimization of film thickness to realize a simultaneously speedy and sensitive hydrogen sensor. This study also aids in evaluating the influence of manufacturing errors on performances and comparing the performances of sensors with different thicknesses.

  18. Modeling of hydrogen atom diffusion and response behavior of hydrogen sensors in Pd-Y alloy nanofilm.

    Science.gov (United States)

    Liu, Yi; Li, Yanli; Huang, Pengcheng; Song, Han; Zhang, Gang

    2016-11-15

    To detect hydrogen gas leakage rapidly, many types of hydrogen sensors containing palladium alloy film have been proposed and fabricated to date. However, the mechanisms and factors that determine the response rate of such hydrogen sensor have not been established theoretically. The manners in which response time is forecasted and sensitive film is designed are key issues in developing hydrogen sensors with nanometer film. In this paper, a unilateral diffusion model of hydrogen atoms in Pd alloy based on Fick's second law is proposed to describe the Pd-H reaction process. Model simulation shows that the hydrogen sensor response time with Pd alloy film is dominated by two factors (film thickness and hydrogen diffusion coefficient). Finally, a series of response rate experiments with varying thicknesses of Pd-Y (yttrium) alloy film are implemented to verify model validity. Our proposed model can help researchers in the precise optimization of film thickness to realize a simultaneously speedy and sensitive hydrogen sensor. This study also aids in evaluating the influence of manufacturing errors on performances and comparing the performances of sensors with different thicknesses.

  19. 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...

  20. 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.

  1. Formation of Cu, Ag and Au nanofiims under the influence of hydrogen atoms

    Directory of Open Access Journals (Sweden)

    Zhavzharov E. L.

    2015-12-01

    Full Text Available Due to their electrical properties, thin metallic films are widely used in modern micro- and nanoelectronics. These properties allow solving fundamental problems of surface and solid state physics. Up-to-date methods of producing thin films involve high vacuum or multi-stage processes, which calls for complicated equipment. The authors propose an alternative method of producing thin metallic films using atomic hydrogen. Exothermal reaction of atoms recombination in a molecule (about 4.5 eV / recombination act initiated on the solid surface by atomic hydrogen may stimulate local heating, spraying and surface atoms transfer. We investigated the process of atomic hydrogen treatment of Cu, Ag and Au metal films, obtained by thermal vacuum evaporation. There are two methods of obtaining nanofilms using atomic hydrogen treatment: sputtering and vapor-phase epitaxy. In the first method, a film is formed by reducing the thickness of the starting film. This method allows obtaining a film as thick as the monolayer. In the second method, a nanofilm is formed by deposition of metal atoms from the vapor phase. This method allows obtaining a film thickness from monolayer to ~10 nm. These methods allow creating nanofilms with controlled parameters and metal thickness. Such films would be technologically pure and have good adhesion.

  2. 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.

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

    Science.gov (United States)

    Derouich, M.

    2017-02-01

    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 Unsöld energy Ep. 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 Ep are obtained, and are shown to reproduce the original data with accuracy clearly better than 10%. These relationships allow quick calculations of the depolarizing collisional rates of any simple ion which is very useful for the solar physics community. In addition, the depolarization rates associated to the complex ions and to the hyperfine levels can be easily derived from our results. In this work we have shown that by using powerful numerical approach and our collisional method, general model giving the depolarization of the ions can be obtained to be exploited for solar applications.

  4. The hydrogen atom confined by one and two hard cones

    Science.gov (United States)

    Sarsa, A.; Alcaraz-Pelegrina, J. M.; Le Sech, C.

    2017-02-01

    The bound states of the H atom in a semi-infinite space limited by one or two conical boundaries are studied. The exact solution when the nucleus is located at the apex of the conical boundaries is obtained. A rapid increase of the energy when the cone angle opens and tends to π / 2 is found. A second situation with the atom separated from the summit of the cone is considered. The changes on the energy and the electronic structure are analyzed. The quantum force is evaluated by calculating the energy derivative versus the distance to the cone vertex. One of the forces exerted on the tip of an Atomic Force Microscope can be modelized by a hard cone probing the electron cloud in the contact mode. Our numerical results show that the quantum force present an important dependence with the cone angle and it vanishes rapidly as the distance increases.

  5. Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical.

    Science.gov (United States)

    Zhang, Hong; Smith, Sean C; Nanbu, Shinkoh; Nakamura, Hiroki

    2009-04-08

    In this work we study the transmission of atomic hydrogen across a fluorinated boron-substituted coronene radical (C(19)H(12)BF(6)) as a model for partially fluorinated and boron-doped nanotubes or fullerenes. Complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) methods are employed to calculate the potential energy surfaces for both ground and excited electronic states, and one-dimensional R-matrix propagation is utilized to investigate the transmission/reflection dynamics of atomic hydrogen, through the central six-member ring of the fluorinated boron-substituted coronene radical. The quantum scattering includes resonance effects as well as non-adiabatic transitions between the ground and excited electronic states. Within the sudden approximation, both centre and off-centre approach trajectories have been investigated. Implications for atomic hydrogen encapsulation by carbon nanotube and fullerene are discussed.

  6. Experimental investigations of electron capture from atomic hydrogen and deuterium by alpha particles

    Energy Technology Data Exchange (ETDEWEB)

    Gay, T.J.; Park, J.T.

    1992-01-01

    We report progress made during the period 15 September 1991--14 September 1992 on the project Experimental Investigations of Electron Capture from Atomic Hydrogen and Deuterium by Alpha Particles''. In the past year we have developed reliable, narrow energy spread, high-current sources of He[sup ++] based on direct-current magentron and electron-cyclotron resonance discharges. These sources have been proven on our test bench accelerator which has been upgraded to also allow us to test atomic hydrogen effusive targets. We have thus made substantial progress toward our goal of studying single electron capture from atomic hydrogen by doubly-ionized helium. A research plan for the upcoming year is also presented.

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

    Science.gov (United States)

    Dai, De-Chang

    2016-10-01

    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 ×1022 m /s2. It is well beyond the gravitational acceleration on a regular star surface.

  8. 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.

  9. Semiclassical Szego limit of resonance clusters for the hydrogen atom Stark Hamiltonian

    CERN Document Server

    Hislop, Peter D

    2011-01-01

    We study the weighted averages of resonance clusters for the hydrogen atom with a Stark electric field in the weak field limit. We prove a semiclassical Szego-type theorem for resonance clusters showing that the limiting distribution of the resonance shifts concentrates on the classical energy surface corresponding to a rescaled eigenvalue of the hydrogen atom Hamiltonian. This result extends Szego-type results on eigenvalue clusters to resonance clusters. There are two new features in this work: first, the study of resonance clusters requires the use of non self-adjoint operators, and second, the Stark perturbation is unbounded so control of the perturbation is achieved using localization properties of coherent states corresponding to hydrogen atom eigenvalues.

  10. Lewis acid-water/alcohol complexes as hydrogen atom donors in radical reactions.

    Science.gov (United States)

    Povie, Guillaume; Renaud, Philippe

    2013-01-01

    Water or low molecular weight alcohols are, due to their availability, low price and low toxicity ideal reagents for organic synthesis. Recently, it was reported that, despite the very strong BDE of the O-H bond, they can be used as hydrogen atom donors in place of expensive and/or toxic group 14 metal hydrides when boron and titanium(III) Lewis acids are present. This finding represents a considerable innovation and uncovers a new perspective on the paradigm of hydrogen atom transfers to radicals. We discuss here the influence of complex formation and other association processes on the efficacy of the hydrogen transfer step. A delicate balance between activation by complex formation and deactivation by further hydrogen bonding is operative.

  11. Classical stabilization of the hydrogen atom in a monochromatic field

    Energy Technology Data Exchange (ETDEWEB)

    Benvenuto, F.; Casati, G. (Dipartimento di Fisica dell' Universita, Via Castelnuovo 7, 22100 Como (Italy)); Shepelyansky, D.L. (Laboratoire de Physique Quantique, Universite Paul Sabatier, 31062, Toulouse (France))

    1993-02-01

    We report the results of analytical and numerical investigations on the ionization of a classical atom in a strong, linearly polarized, monochromatic field. We show that the ionization probability decreases with increasing field intensity at field amplitudes much larger than the classical chaos border. This effect should be observable in real laboratory experiments.

  12. 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...

  13. Conformer-specific hydrogen atom tunnelling in trifluoromethylhydroxycarbene

    Science.gov (United States)

    Mardyukov, Artur; Quanz, Henrik; Schreiner, Peter R.

    2017-01-01

    Conformational control of organic reactions is at the heart of the biomolecular sciences. To achieve a particular reactivity, one of many conformers may be selected, for instance, by a (bio)catalyst, as the geometrically most suited and appropriately reactive species. The equilibration of energetically close-lying conformers is typically assumed to be facile and less energetically taxing than the reaction under consideration itself: this is termed the 'Curtin-Hammett principle'. Here, we show that the trans conformer of trifluoromethylhydroxycarbene preferentially rearranges through a facile quantum-mechanical hydrogen tunnelling pathway, while its cis conformer is entirely unreactive. Hence, this presents the first example of a conformer-specific hydrogen tunnelling reaction. The Curtin-Hammett principle is not applicable, due to the high barrier between the two conformers.

  14. 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.

  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 literat......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...

  16. A tale of two condensates: the odd "Bose - Einstein" condensation of atomic Hydrogen

    OpenAIRE

    1998-01-01

    The recent report of the observation of Bose-Einstein condensation in atomic Hydrogen, characterized by an "anomalous" density spectrum, is shown to be in agreement with the prediction of the existence of two condensates for temperatures lower than a well defined temperature (which for Hydrogen is $ 105~ \\mu K $), based on the QED coherent interaction in a gas of ultracold atoms at a density $n > n_0 (n_0=(1/\\lambda)^3, \\lambda$ being the wave-length of the e.m. modes resonantly coupled to th...

  17. LAMB SHIFT IN HYDROGEN-LIKE ATOM INDUCED FROM NON-COMMUTATIVE QUANTUM SPACE-TIME

    Directory of Open Access Journals (Sweden)

    S Zaim

    2015-06-01

    Full Text Available In this work we present an important contribution to the non-commutative approach to the hydrogen atom to deal with lamb shift corrections. This can be done by studying the Klein-Gordon equation in a non-commutative space-time as applied to the Hydrogen atom to extract the energy levels, by considering the second-order corrections in the non commutativity parameter and by comparing with the result of the current experimental results on the Lamb shift of the 2P level to extract a bound on the parameter of non-commutativity. Phenomenologically we show that the non-commutativity effects induce lamb shift corrections.

  18. Deformylation Reaction by a Nonheme Manganese(III)-Peroxo Complex via Initial Hydrogen-Atom Abstraction.

    Science.gov (United States)

    Barman, Prasenjit; Upadhyay, Pranav; Faponle, Abayomi S; Kumar, Jitendra; Nag, Sayanta Sekhar; Kumar, Devesh; Sastri, Chivukula V; de Visser, Sam P

    2016-09-05

    Metal-peroxo intermediates are key species in the catalytic cycles of nonheme metalloenzymes, but their chemical properties and reactivity patterns are still poorly understood. The synthesis and characterization of a manganese(III)-peroxo complex with a pentadentate bispidine ligand system and its reactivity with aldehydes was studied. Manganese(III)-peroxo can react through hydrogen-atom abstraction reactions instead of the commonly proposed nucleophilic addition reaction. Evidence of the mechanism comes from experiments which identify a primary kinetic isotope effect of 5.4 for the deformylation reaction. Computational modeling supports the established mechanism and identifies the origin of the reactivity preference of hydrogen-atom abstraction over nucleophilic addition.

  19. Quantum spacetime fluctuations: Lamb Shift and hyperfine structure of the hydrogen atom

    CERN Document Server

    Rivas, Juan Israel; Goeklue, Ertan

    2011-01-01

    We consider the consequences of the presence of metric fluctuations upon the properties of a hydrogen atom. Particularly, we introduce these metric fluctuations in the corresponding effective Schroedinger equation and deduce the modifications that they entail upon the hyperfine structure related to a hydrogen atom. We will find the change that these effects imply for the ground state energy of the system and obtain a bound for its size comparing our theoretical predictions against the experimental uncertainty reported in the literature. In addition, we analyze the corresponding Lamb shift effect emerging from these fluctuations of spacetime. Once again, we will set a bound to these oscillations resorting to the current experimental outcomes

  20. Reduction of uranium hexafluoride to tetrafluoride by using the hydrogen atoms

    Science.gov (United States)

    Aleksandrov, B. P.; Gordon, E. B.; Ivanov, A. V.; Kotov, A. A.; Smirnov, V. E.

    2016-09-01

    We consider the reduction of UF6 to UF4 by chemical reaction with hydrogen atoms originated in the powerful chemical generator. The principal design of such a chemical convertor is described. The results of the mathematical modeling of the thermodynamics and kinetics of the UF6 to UF4 reduction process are analyzed. The few options for the hydrogen atom generator design are proposed. A layout of the experimental setup with the chemical reactor is presented. The high efficiency together with the ability of the process scaling without loss of its efficiency makes this approach to the uranium hexafluoride depletion into tetrafluoride promising for its application in the industry.

  1. Surface Magnetism of Cobalt Nanoislands Controlled by Atomic Hydrogen.

    Science.gov (United States)

    Park, Jewook; Park, Changwon; Yoon, Mina; Li, An-Ping

    2017-01-11

    Controlling the spin states of the surface and interface is key to spintronic applications of magnetic materials. Here, we report the evolution of surface magnetism of Co nanoislands on Cu(111) upon hydrogen adsorption and desorption with the hope of realizing reversible control of spin-dependent tunneling. Spin-polarized scanning tunneling microscopy reveals three types of hydrogen-induced surface superstructures, 1H-(2 × 2), 2H-(2 × 2), and 6H-(3 × 3), with increasing H coverage. The prominent magnetic surface states of Co, while being preserved at low H coverage, become suppressed as the H coverage level increases, which can then be recovered by H desorption. First-principles calculations reveal the origin of the observed magnetic surface states by capturing the asymmetry between the spin-polarized surface states and identify the role of hydrogen in controlling the magnetic states. Our study offers new insights into the chemical control of magnetism in low-dimensional systems.

  2. Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

    Science.gov (United States)

    Tachikawa, Hiroto

    2017-02-01

    Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4-37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2-7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8-28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

  3. Adsorption of hydrogen atoms onto the exterior wall of carbon nanotubes and their thermodynamics properties

    Energy Technology Data Exchange (ETDEWEB)

    Ng, T.Y.; Ren, Y.X. [School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Liew, K.M. [Department of Building and Construction, City University of Hong Kong, Tat Chee Avenue, Kowloon (China)

    2010-05-15

    In the present work, we present a systematic analysis of the chemisorption process pathway of hydrogen atoms onto the exterior wall of (5,5) carbon nanotubes using the ONIOM2 (B3LYP(6-31+G(d,p):UFF)) scheme, and we avoid the gross assumption of fixing any of the carbon atoms during the simulation. It is shown that the adsorption of hydrogen atoms onto the sidewall of CNTs are energetically favorable and the most stable state is to form two H-C {sigma}-bonds while the original {sigma}-bond between the carbon atoms is totally severed. In particular, we examined the molecular thermodynamics properties for the reaction at a range of temperatures from 77 K to 1000 K, and the results suggests that the reaction is possible at ambient temperature, but it is less favorable than that at lower temperatures. (author)

  4. Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: a density-functional theory study.

    Science.gov (United States)

    Li, Yanfang; Zhang, Ping; Sun, Bo; Yang, Yu; Wei, Yinghui

    2009-07-21

    We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is systematically studied for a wide range of coverage Theta [from 0.11 to 2.0 monolayers (ML)] and adsorption sites. In the coverage range 0 atomic hydrogen as well as the activation barriers for hydrogen penetration from the on-surface to the subsurface sites are also presented at low coverage. At high coverage of 1.0 < Theta < or = 2.0, it is found that the coadsorption configuration with 1.0 monolayer of H residing on the surface fcc sites and the remaining (Theta-1.0) monolayer of H occupying the subsurface tetra-I sites is most energetically favorable. The resultant H-Mg-H sandwich structure for this most stable coadsorption configuration displays similar spectral features to the bulk hydride MgH(2) in the density of states. The other properties of the H/Mg(0001) system including the charge distribution, the lattice relaxation, the work function, and the electronic density of states are also studied and discussed in detail. It is pointed out that the H-Mg chemical bonding during surface hydrogenation displays a mixed ionic/covalent character.

  5. 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. ...

  6. Adsorptive Removal of Pharmaceuticals and Personal Care Products from Water with Functionalized Metal-organic Frameworks: Remarkable Adsorbents with Hydrogen-bonding Abilities

    Science.gov (United States)

    Seo, Pill Won; Bhadra, Biswa Nath; Ahmed, Imteaz; Khan, Nazmul Abedin; Jhung, Sung Hwa

    2016-01-01

    Adsorption of typical pharmaceuticals and personal care products (PPCPs) (such as naproxen, ibuprofen and oxybenzone) from aqueous solutions was studied by using the highly porous metal-organic framework (MOF) MIL-101 with and without functionalization. Adsorption results showed that MIL-101s with H-donor functional groups such as –OH and –NH2 were very effective for naproxen adsorption, despite a decrease in porosity, probably because of H-bonding between O atoms on naproxen and H atoms on the adsorbent. For this reason, MIL-101 with two functional groups capable of H-bonding (MIL-101-(OH)2) exhibited remarkable adsorption capacity based on adsorbent surface area. The favorable contributions of –OH and –(OH)2 on MIL-101 in the increased adsorption of ibuprofen and oxybenzone (especially based on porosity) confirmed again the importance of H-bonding mechanism. The adsorbent with the highest adsorption capacity, MIL-101-OH, was very competitive when compared with carbonaceous materials, mesoporous materials, and pristine MIL-101. Moreover, the MIL-101-OH could be recycled several times by simply washing with ethanol, suggesting potential application in the adsorptive removal of PPCPs from water. PMID:27695005

  7. The role of surface oxygenated-species and adsorbed hydrogen in the oxygen reduction reaction (ORR) mechanism and product selectivity on Pd-based catalysts in acid media.

    Science.gov (United States)

    Rahul, R; Singh, R K; Bera, B; Devivaraprasad, R; Neergat, M

    2015-06-21

    Oxygen reduction reaction (ORR) is investigated on bulk PdO-based catalysts (oxides of Pd and Pd3Co) in oxygen-saturated 0.1 M HClO4 to establish the role of surface oxides and adsorbed hydrogen in the activity and product selectivity (H2O/H2O2). The initial voltammetric features suggest that the oxides are inactive toward ORR. The evolution of the ORR voltammograms and potential-dependent H2O2 generation features on the PdO catalyst suggest gradual and parallel in situ reduction of the bulk PdO phase below ∼0.4 V in the hydrogen underpotential deposition (Hupd) region; the reduction of the bulk PdO catalyst is confirmed from the X-ray photoelectron spectra (XPS) and X-ray diffraction (XRD) patterns. The potential-dependent H2O2 generation features originate due to the presence of surface oxides and adsorbed hydrogen; this is further confirmed using halide ions (Cl(-) and Br(-)) and peroxide as the external impurities.

  8. 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.

  9. Bose-Einstein Condensation of Atomic Hydrogen observation for the thesis

    CERN Document Server

    Fried, D G; Willmann, L; Landhuis, D; Moss, S C; Kleppner, D; Greytak, T J; Fried, Dale G.; Killian, Thomas C.; Willmann, Lorenz; Landhuis, David; Moss, Stephen C.; Kleppner, Daniel; Greytak, Thomas J.

    1998-01-01

    We report observation 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. Interactions among the atoms produce a shift of the resonance frequency proportional to density. The condensate is clearly distinguished by its large frequency shift. The peak condensate density is 4.8 +/- 1.1 \\times 10^{15} cm^{-3}, corresponding to a condensate population of 10^9 atoms. The BEC transition occurs at about T=50 uK and n=1.8 \\times 10^{14} cm^{-3}.

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

    Science.gov (United States)

    Cheng, Tai-Wang; Li, Xiao-Feng; Fu, Pan-Ming; Chen, Shi-Gang

    2002-08-01

    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 1ω-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.

  11. 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.

  12. Resonant three-photon ionization of hydrogenic atoms by a non-monochromatic laser field

    NARCIS (Netherlands)

    Yakhontov, V.; Santra, R.; Jungmann, K.

    1999-01-01

    We present ionization probability and lineshape calculations for the two-step three- photon ionization process, 1S (2(h)over-bar-omega)under-right-arrow, 2S ((h)over-bar-omega)under-right-arrow epsilon P, of the ground state of hydrogenic atoms in a non-monochromatic laser field with a time-dependen

  13. Resonant three-photon ionization of hydrogenic atoms by a non-monochromatic laser field

    NARCIS (Netherlands)

    Yakhontov, V.; Santra, R.; Jungmann, K.

    1999-01-01

    We present ionization probability and lineshape calculations for a specifed two-step three-photon ionization process of the ground state of hydrogenic atoms in a non-monochromatic laser field with a time-dependent amplitude. Within the framework of a three-level model, the AC Stark shifts and non-ze

  14. 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.

  15. Relativistic Approach to the Hydrogen Atom in a Minimal Length Scenario

    Energy Technology Data Exchange (ETDEWEB)

    Francisco, Ronald Oliveira; Oakes, Thiago Luiz Antonacci; Fabris, Julio Cesar; Nogueira, Jose Alexandre, E-mail: jose.nogueira@ufes.br [Universidade Federal do Espirito Santo (UFES), Vitoria, ES (Brazil). Departamento de Fisica

    2014-07-01

    We show that relativistic contributions to the ground-state energy of the hydrogen atom from a minimal length introduced by a Lorentz-covariant algebra are more important than non-relativistic contributions; the nonrelativistic approach is therefore unsuitable. We compare our result with experimental data to estimate an upper bound of the order 10{sup -20}m for the minimal length. (author)

  16. Most Typical 12 Resonant Perturbation of the Hydrogen Atom by Weak Electric and Magnetic Fields

    NARCIS (Netherlands)

    Efstathiou, K.; Lukina, O. V.; Sadovskii, D. A.

    2008-01-01

    We study a perturbation of the hydrogen atom by small homogeneous static electric and magnetic fields in a specific mutual alignment with angle approximately pi/3 which results in the 12 resonance of the linearized Keplerian n-shell approximation. The bifurcation diagram of the classical integrable

  17. Laboratory Measurements of Charge Transfer on Atomic Hydrogen at Thermal Energies

    Science.gov (United States)

    Havener, C. C.; Vane, C. R.; Krause, H. F.; Stancil, P. C.; Mroczkowski, T.; Savin, D. W.

    2002-01-01

    We describe our ongoing program to measure velocity dependent charge transfer (CT) cross sections for selected ions on atomic hydrogen using the ion-aloin merged-beams apparatus at Oak Ridge Natioiial Laboralory. Our focus is on those ions for which CT plays an important role in determining the ionization structure, line emis sion, and thermal structure of observed cosmic photoionized plasmas.

  18. 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.

  19. The selectivity of charged phenyl radicals in hydrogen atom abstraction reactions with isopropanol.

    Science.gov (United States)

    Jing, Linhong; Guler, Leonard P; Pates, George; Kenttämaa, Hilkka I

    2008-10-09

    The vertical electron affinity is demonstrated to be a key factor in controlling the selectivity of charged phenyl radicals in hydrogen atom abstraction from isopropanol in the gas phase. The measurement of the total reaction efficiencies (hydrogen and/or deuterium atom abstraction) for unlabeled and partially deuterium-labeled isopropanol, and the branching ratios of hydrogen and deuterium atom abstraction, by using a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer, allowed the determination of the selectivity for each site in the unlabeled isopropanol. Examination of hydrogen atom abstraction from isopropanol by eight structurally different radicals revealed that the preferred site is the CH group. The selectivity of the charged phenyl radicals correlates with the radical's vertical electron affinity and the reaction efficiency. The smaller the vertical electron affinity of a radical, the lower its reactivity, and the greater the preference for the thermodynamically favored CH group over the CH3 group or the OH group. As the vertical electron affinity increases from 4.87 to 6.28 eV, the primary kinetic isotope effects decrease from 2.9 to 1.3 for the CD group, and the mixture of primary and alpha-secondary kinetic isotopes decreases from 6.0 to 2.4 for the CD3 group.

  20. Schiff theorem and the electric dipole moments of hydrogen-like atoms

    NARCIS (Netherlands)

    Liu, C. -P.; Haxton, W. C.; Ramsey-Musolf, M. J.; Timmermans, R. G. E.; Dieperink, A. E. L.; Barnes, PD; Cooper, MD; Eisenstein, RA; VanHecke, H; Stephenson, GJ

    2006-01-01

    The Schiff theorem is revisited in this work and the residual P- and T-odd electron-nucleus interaction, after the shielding takes effect, is completely specified. An application is made to the electric dipole moments of hydrogen-like atoms, whose qualitative features and systematics have important

  1. Pregalactic black hole formation with an atomic hydrogen equation of state

    NARCIS (Netherlands)

    Spaans, Marco; Silk, Joseph

    2006-01-01

    The polytropic equation of state of an atomic hydrogen gas is examined for primordial halos with baryonic masses of M-h similar to 10(7)-10(9) M-circle dot. For roughly isothermal collapse around 10(4) K, we find that line trapping of Ly alpha (H I and He II) photons causes the polytropic exponent t

  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. Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom

    OpenAIRE

    Lorente, M.

    2004-01-01

    The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.

  4. 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.

  5. Direct Microscopic Study of Doubly Polarized Atomic-Hydrogen by Electron-Spin Resonance

    NARCIS (Netherlands)

    van Yperen, G.H.; Silvera, I.F.; Walraven, J.T.M.; Berkhout, J.; Brisson, J.G.

    1983-01-01

    By means of ESR in a high magnetic field the hyperfine states of a gas of spin-polarized atomic hydrogen are directly probed. This allows a direct determination of the spin-state populations and nuclear polarization. The unusual ESR line shape is attributed to field inhomogeneities. The temperature

  6. High-magnetic-field-assisted scattering of electrons with atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Ajoy [Laban Hrad Vidyapith, AD-369, Salt Lake City, Kolkata 700064 (India)

    2007-04-28

    We have investigated quantum mechanically the scattering of electrons off atomic hydrogen in a strong magnetic field. Elastic, inelastic, backward and total scattering cross sections are reported. Near-resonance behaviour of the system is analysed. Results are presented after evaluating and summing all-order Born series under suitable physical conditions.

  7. Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom

    CERN Document Server

    Lorente, M

    2001-01-01

    The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.

  8. Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom

    Science.gov (United States)

    Lorente, Miguel

    2001-07-01

    The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.

  9. Triple differential cross sections for the ionization of atomic hydrogen by fast electrons

    Science.gov (United States)

    Byron, F. W.; Joachain, C. J.; Piraux, B.

    1983-12-01

    The triple differential cross section for the ionization of atomic hydrogen by fast electrons is analyzed in the case of a coplanar, asymmetric geometry by using the eikonal Born series theory. Our calculations are in good agreement with recent measurements performed at an incident electron energy of 250 eV.

  10. 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…

  11. Four kinds of raising and lowering operators of n-dimensional hydrogen atom and isotropic harmonic oscillator

    Institute of Scientific and Technical Information of China (English)

    刘宇峰; 曾谨言

    1997-01-01

    The factorization of the radial Schrodinger equation of n-dimensional (n≥2) hydrogen atoms and isotropic harmonic oscillators was investigated and four kinds of raising and lowering operators were derived.The relation between n -dimensional (n≥2) and one-dimensional hydrogen atoms and harmonic oscillators was discussed.

  12. Infrared absorption on a complex comprising three equivalent hydrogen atoms in ZnO

    Science.gov (United States)

    Herklotz, F.; Hupfer, A.; Johansen, K. M.; Svensson, B. G.; Koch, S. G.; Lavrov, E. V.

    2015-10-01

    A hydrogen-related defect in ZnO which causes two broad IR absorption bands at 3303 and 3321 cm-1 is studied by means of infrared absorption spectroscopy and first-principles theory. In deuterated samples, the defect reveals two sharp absorption lines at 2466 and 2488 cm-1 accompanied by weaker sidebands at 2462 and 2480 cm-1. Isotope substitution experiments with varying concentrations of H and D together with polarization-sensitive measurements strongly suggest that these IR absorption lines are due to stretch local vibrational modes of a defect comprising three equivalent hydrogen atoms. The zinc vacancy decorated by three hydrogen atoms, VZnH3 , and ammonia trapped at the zinc vacancy, (NH3)Zn, are discussed as a possible origin for the complex.

  13. Spontaneous absorption of an accelerated hydrogen atom near a conducting plane in vacuum

    CERN Document Server

    Yu, H; Yu, Hongwei; Zhu, Zhiying

    2006-01-01

    We study, in the multipolar coupling scheme, a uniformly accelerated multilevel hydrogen atom in interaction with the quantum electromagnetic field near a conducting boundary and separately calculate the contributions of the vacuum fluctuation and radiation reaction to the rate of change of the mean atomic energy. It is found that the perfect balance between the contributions of vacuum fluctuations and radiation reaction that ensures the stability of ground-state atoms is disturbed, making spontaneous transition of ground-state atoms to excited states possible in vacuum with a conducting boundary. The boundary-induced contribution is effectively a nonthermal correction, which enhances or weakens the nonthermal effect already present in the unbounded case, thus possibly making the effect easier to observe. An interesting feature worth being noted is that the nonthermal corrections may vanish for atoms on some particular trajectories.

  14. 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

    2016-02-23

    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.

  15. 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.

  16. Production of Excited Atomic Hydrogen and Deuterium from HD Photodissociation

    Science.gov (United States)

    Machacek, J. R.; Bozek, J. D.; Furst, J. E.; Gay, T. J.; Gould, H.; Kilcoyne, A. L. D.; McLaughlin, K. W.

    2008-05-01

    We have measured the production of Lyα, Hα, and Hβ fluorescence from atomic H and D for the photodissociation of HD by linearly-polarized photons with energies between 20 and 66 eV. In this energy range, excited photofragments result primarily from the production of doubly-excited molecular species which promptly autoionize or dissociate into two neutrals. Theoretical calculation are not yet available for HD, but comparison between the relative cross sections for H2, D2 and HD targets and the available theory for H2 and D2 [1] allow for an estimate of the relative strength of each dissociation channel in this energy range. [1] J. D. Bozek et al., J. Phys. B 39, 4871 (2006). Support provided by the NSF (Grant PHY-0653379), DOE (LBNL/ALS) and ANSTO (Access to Major Research Facilities Programme).

  17. Local atomic structure modulations activate metal oxide as electrocatalyst for hydrogen evolution in acidic water.

    Science.gov (United States)

    Li, Yu Hang; Liu, Peng Fei; Pan, Lin Feng; Wang, Hai Feng; Yang, Zhen Zhong; Zheng, Li Rong; Hu, P; Zhao, Hui Jun; Gu, Lin; Yang, Hua Gui

    2015-08-19

    Modifications of local structure at atomic level could precisely and effectively tune the capacity of materials, enabling enhancement in the catalytic activity. Here we modulate the local atomic structure of a classical but inert transition metal oxide, tungsten trioxide, to be an efficient electrocatalyst for hydrogen evolution in acidic water, which has shown promise as an alternative to platinum. Structural analyses and theoretical calculations together indicate that the origin of the enhanced activity could be attributed to the tailored electronic structure by means of the local atomic structure modulations. We anticipate that suitable structure modulations might be applied on other transition metal oxides to meet the optimal thermodynamic and kinetic requirements, which may pave the way to unlock the potential of other promising candidates as cost-effective electrocatalysts for hydrogen evolution in industry.

  18. 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.

  19. Solid Hydrogen Experiments for Atomic Propellants: Particle Formation, Imaging, Observations, and Analyses

    Science.gov (United States)

    Palaszewski, Bryan

    2005-01-01

    This report presents particle formation observations and detailed analyses of the images from experiments that were conducted on the formation of solid hydrogen particles in liquid helium. Hydrogen was frozen into particles in liquid helium, and observed with a video camera. The solid hydrogen particle sizes and the total mass of hydrogen particles were estimated. These newly analyzed data are from the test series held on February 28, 2001. Particle sizes from previous testing in 1999 and the testing in 2001 were similar. Though the 2001 testing created similar particles sizes, many new particle formation phenomena were observed: microparticles and delayed particle formation. These experiment image analyses are some of the first steps toward visually characterizing these particles, and they allow designers to understand what issues must be addressed in atomic propellant feed system designs for future aerospace vehicles.

  20. Solid Hydrogen Experiments for Atomic Propellants: Particle Formation Energy and Imaging Analyses

    Science.gov (United States)

    Palaszewski, Bryan

    2002-01-01

    This paper presents particle formation energy balances and detailed analyses of the images from experiments that were conducted on the formation of solid hydrogen particles in liquid helium during the Phase II testing in 2001. Solid particles of hydrogen were frozen in liquid helium and observed with a video camera. The solid hydrogen particle sizes and the total mass of hydrogen particles were estimated. The particle formation efficiency is also estimated. Particle sizes from the Phase I testing in 1999 and the Phase II testing in 2001 were similar. Though the 2001 testing created similar particles sizes, many new particle formation phenomena were observed. These experiment image analyses are one of the first steps toward visually characterizing these particles and it allows designers to understand what issues must be addressed in atomic propellant feed system designs for future aerospace vehicles.

  1. Controlling residual hydrogen gas in mass spectra during pulsed laser atom probe tomography.

    Science.gov (United States)

    Kolli, R Prakash

    2017-01-01

    Residual hydrogen (H2) gas in the analysis chamber of an atom probe instrument limits the ability to measure H concentration in metals and alloys. Measuring H concentration would permit quantification of important physical phenomena, such as hydrogen embrittlement, corrosion, hydrogen trapping, and grain boundary segregation. Increased insight into the behavior of residual H2 gas on the specimen tip surface in atom probe instruments could help reduce these limitations. The influence of user-selected experimental parameters on the field adsorption and desorption of residual H2 gas on nominally pure copper (Cu) was studied during ultraviolet pulsed laser atom probe tomography. The results indicate that the total residual hydrogen concentration, HTOT, in the mass spectra exhibits a generally decreasing trend with increasing laser pulse energy and increasing laser pulse frequency. Second-order interaction effects are also important. The pulse energy has the greatest influence on the quantity HTOT, which is consistently less than 0.1 at.% at a value of 80 pJ.

  2. 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.

  3. Nanochemistry at the atomic scale revealed in hydrogen-induced semiconductor surface metallization

    Science.gov (United States)

    Derycke, Vincent; Soukiassian, Patrick G.; Amy, Fabrice; Chabal, Yves J.; D'Angelo, Marie D.; Enriquez, Hanna B.; Silly, Mathieu G.

    2003-04-01

    Passivation of semiconductor surfaces against chemical attack can be achieved by terminating the surface-dangling bonds with a monovalent atom such as hydrogen. Such passivation invariably leads to the removal of all surface states in the bandgap, and thus to the termination of non-metallic surfaces. Here we report the first observation of semiconductor surface metallization induced by atomic hydrogen. This result, established by using photo-electron and photo-absorption spectroscopies and scanning tunnelling techniques, is achieved on a Si-terminated cubic silicon carbide (SiC) surface. It results from competition between hydrogen termination of surface-dangling bonds and hydrogen-generated steric hindrance below the surface. Understanding the ingredient for hydrogen-stabilized metallization directly impacts the ability to eliminate electronic defects at semiconductor interfaces critical for microelectronics, provides a means to develop electrical contacts on high-bandgap chemically passive materials, particularly for interfacing with biological systems, and gives control of surfaces for lubrication, for example of nanomechanical devices.

  4. Tensorial depolarization of alkali atoms by isotropic collisions with neutral hydrogen

    CERN Document Server

    Derouich, Moncef

    2012-01-01

    Results. We consider the problem of isotropic collisions between an alkali atom and neutral hydrogen. We calculate the collisional tensorial components of general p and s-states, characterized by their effective principal quantum number $n^{*}$. It is found that the behaviour of the tensorial components obey simple power laws allowing quick calculations of the depolarizing collisional rates. As application, our results should allow a rigorous treatment of the atomic polarization profiles of the D1 -D2 lines of alkali atoms. Conclusions. Close coupling treatments of atomic collisions are needed to decipher the information encoded in the polarized radiation from the Sun. Important problems remain unresolved like the role of collisions in the Paschen-Back conditions.

  5. Adiabatic Floquet Picture for Hydrogen Atom in an Intense Laser Field

    CERN Document Server

    Wang, Yujun; Esry, B D

    2010-01-01

    We develop an adiabatic Floquet picture in the length gauge to describe the dynamics of a hydrogen atom in an intense laser field. In this picture, we discuss the roles played by frequency and intensity in terms of adiabatic potentials and the couplings between them, which gives a physical and intuitive picture for quantum systems exposed to a laser field. For simplicity, analyze hydrogen and give the adiabatic potential curves as well as some physical quantities that can be readily calculated for the ground state. Both linearly and circularly polarized laser fields are discussed.

  6. Relativistic spectrum of hydrogen atom in the space-time non-commutativity

    Energy Technology Data Exchange (ETDEWEB)

    Moumni, Mustafa; BenSlama, Achour; Zaim, Slimane [Matter Sciences Department, Faculty of SE and SNV, University of Biskra (Algeria); Laboratoire de Physique Mathematique et Subatomique, Mentouri University, Constantine (Algeria); Matter Sciences Department, Faculty of Sciences, University of Batna (Algeria)

    2012-06-27

    We study space-time non-commutativity applied to the hydrogen atom and its phenomenological effects. We find that it modifies the Coulomb potential in the Hamiltonian and add an r{sup -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.

  7. Preconcentration of Co, Ni, Cd and Zn on naphthalene–2,4,6-trimorpholino-1,3,5-triazin adsorbent and flame atomic absorption determination

    Directory of Open Access Journals (Sweden)

    TAYYEBEH MADRAKIAN

    2010-05-01

    Full Text Available A preconcentration method was developed for the determination of trace amounts of Co, Ni, Cd and Zn by atomic absorption spectrometry. The method is based on the retention of the metal cations by naphthalene–2,4,6-trimorpholino-1,3,5-triazin adsorbent in a column. The adsorbed metals were then eluted from the column with hydrochloric acid and the Co, Ni, Cd and Zn were determined by flame atomic absorption spectrometry. The optimal extraction and elution conditions were studied. The effects of diverse ions on the preconcentration were also investigated. A preconcentration factor of 250 for Co(II, Ni(II and Zn(II, and 400 for Cd(II can easily be achieved. Calibration graphs were obtained and the detection limits of the method for Co(II, Ni(II, Cd(II and Zn(II were 0.51, 0.49, 0.17 and 0.10 ng mL-1, respectively. The relative standard deviations (RSD of 0.37–2.31 % for Co, 0.37–3.73 % for Ni, 2.20–2.40 % for Cd and 1.50–2.56 % for Zn were obtained. The method was also used for the simultaneous preconcentration of these elements and the method was successfully applied to their preconcentration and determination. The method was applied to the determination of Co, Ni, Cd and Zn in several real samples.

  8. 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 Shenglu

    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.

  9. Dynamics of a Rydberg hydrogen atom near a metal surface in the electron-extraction scheme

    Energy Technology Data Exchange (ETDEWEB)

    Iñarrea, Manuel [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Lanchares, Víctor [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Palacián, Jesús [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain); Pascual, Ana I. [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Salas, J. Pablo, E-mail: josepablo.salas@unirioja.es [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Yanguas, Patricia [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain)

    2015-01-23

    We study the classical dynamics of a Rydberg hydrogen atom near a metal surface in the presence of a constant electric field in the electron-extraction situation [1], e.g., when the field attracts the electron to the vacuum. From a dynamical point of view, this field configuration provides a dynamics richer than in the usual ion-extraction scheme, because, depending on the values of field and the atom–surface distance, the atom can be ionized only towards the metal surface, only to the vacuum or to the both sides. The evolution of the phase space structure as a function of the atom–surface distance is explored in the bound regime of the atom. In the high energy regime, the ionization mechanism is also investigated. We find that the classical results of this work are in good agreement with the results obtained in the wave-packet propagation study carried out by So et al. [1]. - Highlights: • We study a classical hydrogen atom near a metal surface plus a electric field. • We explore the phase space structure as a function of the field strength. • We find most of the electronic orbits are oriented along the field direction. • We study the ionization of the atom for several atom–surface distances. • This classical study is in good agreement with the quantum results.

  10. Extremely high reflection of solar wind protons as neutral hydrogen atoms from regolith in space

    CERN Document Server

    Wieser, Martin; Futaana, Yoshifumi; Holmström, Mats; Bhardwaj, Anil; Sridharan, R; Dhanya, MB; Wurz, Peter; Schaufelberger, Audrey; Asamura, Kazushi; 10.1016/j.pss.2009.09.012

    2010-01-01

    We report on measurements of extremely high reflection rates of solar wind particles from regolith-covered lunar surfaces. Measurements by the Sub-keV Atom Reflecting Analyzer (SARA) instrument on the Indian Chandrayaan-1 spacecraft in orbit around the Moon show that up to 20% of the impinging solar wind protons are reflected from the lunar surface back to space as neutral hydrogen atoms. This finding, generally applicable to regolith-covered atmosphereless bodies, invalidates the widely accepted assumption that regolith almost completely absorbs the impinging solar wind.

  11. Angular momentum in non-relativistic QED and photon contribution to spin of hydrogen atom

    Energy Technology Data Exchange (ETDEWEB)

    Chen Panying, E-mail: pychen@umd.ed [Maryland Center for Fundamental Physics, Department of Physics, University of Maryland, College Park, MD 20742 (United States); Ji Xiangdong [Maryland Center for Fundamental Physics, Department of Physics, University of Maryland, College Park, MD 20742 (United States); Institute of Particle Physics and Cosmology, Department of Physics, Shanghai Jiao Tong University, Shanghai, 200240 (China); Center for High-Energy Physics and Institute of Theoretical Physics, Peking University, Beijing, 100080 (China); Xu Yang [Center for High-Energy Physics and Institute of Theoretical Physics, Peking University, Beijing, 100080 (China); Zhang Yue [Maryland Center for Fundamental Physics, Department of Physics, University of Maryland, College Park, MD 20742 (United States); Center for High-Energy Physics and Institute of Theoretical Physics, Peking University, Beijing, 100080 (China)

    2010-04-26

    We study angular momentum in non-relativistic quantum electrodynamics (NRQED). We construct the effective total angular momentum operator by applying Noether's theorem to the NRQED lagrangian. We calculate the NRQED matching for the individual components of the QED angular momentum up to one loop. We illustrate an application of our results by the first calculation of the angular momentum of the ground state hydrogen atom carried in radiative photons, alpha{sub em}{sup 3}/18pi, which might be measurable in future atomic experiments.

  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. Electronic and optical properties of BxNyCz monolayers with adsorption of hydrogen atoms

    Science.gov (United States)

    Leite, L.; Azevedo, S.; de Lima Bernardo, B.

    2017-03-01

    We apply first-principles calculations, using density functional theory, to analyze the electronic and optical properties of monolayers of graphene with a nanodomain of 2D hexagonal boron nitrite (h-BN). It also investigated the effects of the adsorption of hydrogen atoms in different atoms at the edge of the h-BN nanodomain. We calculate the electronic band structure, the complex dielectric function and the optical conductivity. For such systems, the calculations demonstrate that the compounds exhibit a prominent excitement in the visible and near-infrared regions. In this form, the present study provides physical basis for potential applications of the considered materials in optoelectronic devices at the nanoscale.

  14. The reaction of hydrogen atoms with hydrogen peroxide as a function of temperature

    DEFF Research Database (Denmark)

    Lundström, T.; Christensen, H.; Sehested, K.

    2001-01-01

    The temperature dependence for the reaction of H atoms with H2O2 at pH 1 has been determined using pulse radiolysis technique. The reaction was studied in the temperature range 10-120 degreesC. The rate constant at 25 degreesC was found to be 5.1 +/- 0.5 x 10(7) dm(3) mol(-1) s(-1) and the activa...

  15. Uniform Atomic Layer Deposition of Al2O3 on Graphene by Reversible Hydrogen Plasma Functionalization

    Science.gov (United States)

    2017-01-01

    A novel method to form ultrathin, uniform Al2O3 layers on graphene using reversible hydrogen plasma functionalization followed by atomic layer deposition (ALD) is presented. ALD on pristine graphene is known to be a challenge due to the absence of dangling bonds, leading to nonuniform film coverage. We show that hydrogen plasma functionalization of graphene leads to uniform ALD of closed Al2O3 films down to 8 nm in thickness. Hall measurements and Raman spectroscopy reveal that the hydrogen plasma functionalization is reversible upon Al2O3 ALD and subsequent annealing at 400 °C and in this way does not deteriorate the graphene’s charge carrier mobility. This is in contrast with oxygen plasma functionalization, which can lead to a uniform 5 nm thick closed film, but which is not reversible and leads to a reduction of the charge carrier mobility. Density functional theory (DFT) calculations attribute the uniform growth on both H2 and O2 plasma functionalized graphene to the enhanced adsorption of trimethylaluminum (TMA) on these surfaces. A DFT analysis of the possible reaction pathways for TMA precursor adsorption on hydrogenated graphene predicts a binding mechanism that cleans off the hydrogen functionalities from the surface, which explains the observed reversibility of the hydrogen plasma functionalization upon Al2O3 ALD.

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

    CERN Document Server

    Bureš, Martin

    2014-01-01

    We investigate the consequences of one extra spatial dimension for the stability and energy spectrum of the non-relativistic hydrogen atom with a potential defined by Gauss' law, i.e. proportional to $1/|x|^2$. The additional spatial dimension is considered to be either infinite or curled-up in a circle of radius $R$. In both cases, the energy spectrum is bounded from below for charges smaller than the same critical value and unbounded from below otherwise. As a consequence of compactification, negative energy eigenstates appear: if $R$ is smaller than a quarter of the Bohr radius, the corresponding Hamiltonian possesses an infinite number of bound states with minimal energy extending at least to the ground state of the hydrogen atom.

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

    Science.gov (United States)

    Bureš, Martin; Siegl, Petr

    2015-03-01

    We investigate the consequences of one extra spatial dimension for the stability and energy spectrum of the non-relativistic hydrogen atom with a potential defined by Gauss' law, i.e. proportional to 1 /| x | 2. The additional spatial dimension is considered to be either infinite or curled-up in a circle of radius R. In both cases, the energy spectrum is bounded from below for charges smaller than the same critical value and unbounded from below otherwise. As a consequence of compactification, negative energy eigenstates appear: if R is smaller than a quarter of the Bohr radius, the corresponding Hamiltonian possesses an infinite number of bound states with minimal energy extending at least to the ground state of the hydrogen atom.

  18. $K$-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.

  19. 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.

  20. 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.

  1. Hydrogen atom in strong magnetic field: a high accurate calculation in spheroidal coordinates

    Institute of Scientific and Technical Information of China (English)

    LIU Qiang; KANG Shuai; ZHANG Xian-zhou; SHI Ting-yun

    2006-01-01

    A B-spline-type basis set method for the calculation of hydrogen atom in strong magnetic fields in the frame of spheroidal coordinates has been introduced.High accurate energy levels of hydrogen in the magnetic field,with strength ranging from 0 to 1000 a.u.,have been obtained.For the ground state,ls0,energies with at least 11 significant digits have been obtained.For the low-lying excited state,2p-1,energies with at least 9 significant digits are obtained.The method has also been applied to the calculation of hydrogen Rydberg states in laboratory magnetic fields.Energy spectra with at least 10 significant digits are presented.A comparison with other results in the literatures has been performed.Our results are comparable to the most accurate one up to date.A possible extension to the cases of parallel and crossed electric and magnetic fields have been discussed.

  2. Nuclear recoil effect in the Lamb shift of light hydrogen-like atoms

    CERN Document Server

    Yerokhin, V A

    2015-01-01

    We report high-precision calculations of the nuclear recoil effect to the Lamb shift of hydrogen-like atoms to the first order in the electron-nucleus mass ratio and to all orders in the nuclear binding strength parameter $Z\\alpha$. The results are in excellent agreement with the known terms of the $Z\\alpha$ expansion and allow an accurate identification of the nonperturbative higher-order remainder. For hydrogen, the higher-order remainder was found to be much larger than anticipated. This result resolves the long-standing disagreement between the numerical all-order and the analytical $Z\\alpha$-expansion approaches to the recoil effect and completely removes the second-largest theoretical uncertainty in the hydrogen Lamb shift of the $1S$ and $2S$ states.

  3. 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)

  4. Polarization dependence in inelastic scattering of electrons by hydrogen atoms in a circularly polarized laser field

    Science.gov (United States)

    Buică, Gabriela

    2017-01-01

    We theoretically study the influence of laser polarization in inelastic scattering of electrons by hydrogen atoms in the presence of a circularly polarized laser field in the domain of field strengths below 107 V/cm and high projectile energies. A semi-perturbative approach is used in which the interaction of the projectile electrons with the laser field is described by Gordon-Volkov wave functions, while the interaction of the hydrogen atom with the laser field is described by first-order time-dependent perturbation theory. A closed analytical solution is derived in laser-assisted inelastic electron-hydrogen scattering for the 1 s → nl excitation cross section which is valid for both circular and linear polarizations. For the excitation of the n=2 levels simple analytical expressions of differential cross section are derived for laser-assisted inelastic scattering in the perturbative domain, and the differential cross sections by the circularly and linearly polarized laser fields and their ratios for one- and two-photon absorption are calculated as a function of the scattering angle. Detailed numerical results for the angular dependence and the resonance structure of the differential cross sections are discussed for the 1 s → 4 l excitations of hydrogen in a circularly polarized laser field.

  5. 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)

  6. 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...

  7. Excitation of hydrogen atoms in collisions with helium atoms: the role of electron–electron interaction

    Science.gov (United States)

    Frémont, F.; Belyaev, A. K.

    2017-02-01

    Cross sections for producing H(nl) excited state atoms in H(1s) + He(1s2) collisions are calculated using the CTMC method, at impact energies ranging from 20 eV to 100 keV. The role of the electron correlation is studied. In the first step, the interactions between each pair of the three electrons are neglected. This leads to disagreement of the calculated total cross section for producing H(2l) atoms with previous experimental and theoretical results. In a second step, the electron–electron interaction is taken into account in a rigorous way, that is, in the form of the pure Coulomb potential. To make sure that the He target is stable before the collision, phenomenological potentials for the electron–helium-nucleus interactions that simulate the Heisenberg principle are included in addition to the Coulomb potential. The excitation cross section calculated in the frame of this model is in remarkable agreement with previous data in the range between 200 eV and 5 keV. At other energies, discrepancies are revealed, but only by a factor of less than 2 at high energies. The present results show the decisive role of the electron–electron interaction during collisions. In addition, they demonstrate the ability of classical mechanics to take into account the effects of the electron correlation.

  8. 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.)

  9. Improvement of hydrogen uptake in iron and vanadium matrices by doping with 3d atomic impurities

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, N.B. [Laboratoire de Magnetisme de Bretagne, EA 4522 Universite de Bretagne Occidentale, 6 avenue Victor Le Gorgeu, 29285 Brest Cedex (France); Lebon, A., E-mail: alexandre.lebon@univ-brest.fr [Laboratoire de Magnetisme de Bretagne, EA 4522 Universite de Bretagne Occidentale, 6 avenue Victor Le Gorgeu, 29285 Brest Cedex (France); Vega, A. [Laboratoire de Magnetisme de Bretagne, EA 4522 Universite de Bretagne Occidentale, 6 avenue Victor Le Gorgeu, 29285 Brest Cedex (France); Mokrani, A. [Institut des Materiaux Jean Rouxel, UMR CNRS 6502, Universite de Nantes, 2 rue de la Houssiniere, B.P. 44322 Nantes (France)

    2012-12-25

    Highlights: Black-Right-Pointing-Pointer H trapping is easier in V matrix than in Fe matrix whatever the 3d TM impurity. Black-Right-Pointing-Pointer Sc and Ti are the best impurities to trap atomic H in V matrix. Black-Right-Pointing-Pointer Fe or Mn doping in V enhance the density of H storage. - Abstract: The insertion of hydrogen in V and Fe has been investigated by means of pseudopotential DFT calculations with localized basis sets. In Fe and V matrices we have replaced the central atom by a transition metal impurity X = Sc, Ti, Cr, Mn, Fe, Co and Ni to study the capacity of the environment to trap hydrogen. The dissolution energy and structural rearrangement upon H uptake at the different sites close to the doping impurity are calculated. Optimal electronic environments for H trapping are also determined through the calculation of the Fukui function. In the V matrix, the insertion of hydrogen is promoted by doping with the two impurities located at the left of V in the Periodical Table, that is, Ti and Sc. In the iron matrix, among the elements at its left in the Periodic Table, only Mn improves the H uptake, whereas doping with V and Ti worsen the capability of absorbing hydrogen. Finally, the H-H interaction is found to be strongly dependent upon the metal-hydrogen interaction. Elements like Mn or Fe which shorten the H-X distance, exhibit a strong 3d TM state-1s hydrogen state hybridization that seems to wash out the repulsive H-H Coulomb interaction below the 2.0 Angstrom-Sign limit. Addition of a small percentage of Fe or Mn in binary bcc alloys (V-Ti) is suggested to locally enhance the H storage capacity.

  10. Hydrogenation of PAH cations: a first step towards H2 formation

    CERN Document Server

    Boschman, L; Cazaux, S; Schlathoelter, T; Hoekstra, R; Spaans, M; Gonzalez-Magana, O

    2012-01-01

    Molecular hydrogen is the most abundant molecule in the universe. A large fraction of H2 forms by association of hydrogen atoms adsorbed on polycyclic aromatic hydrocarbons (PAHs), where formation rates depend crucially on the H sticking probability. We have experimentally studied PAH hydrogenation by exposing coronene cations, confined in a radiofrequency ion trap, to gas phase atomic hydrogen. A systematic increase of the number of H atoms adsorbed on the coronene with the time of exposure is observed. Odd coronene hydrogenation states dominate the mass spectrum up to 11 H atoms attached. This indicates the presence of a barrier preventing H attachment to these molecular systems. For the second and fourth hydrogenation, barrier heights of 72 +- 6 meV and 40 +- 10 meV, respectively are found which is in good agreement with theoretical predictions for the hydrogenation of neutral PAHs. Our experiments however prove that the barrier does not vanish for higher hydrogenation states. These results imply that PAH ...

  11. Resonances of a hydrogen atom in strong parallel electric and magnetic fields using B-spline basis sets

    Institute of Scientific and Technical Information of China (English)

    Zhang Yue-Xia; Meng Hui-Yan; Shi Ting-Yun

    2008-01-01

    The B-spline basis set plus complex scaling method is applied to the numerical calculation of the exact resonance parameters Er and I/2 of a hydrogen atom in parallel electric and magnetic fields.The method can calculate the ground and higher excited resonances accurately and efficiently.The resonance parameters with accuracies of 10-9 - 10-12 for hydrogen atom in parallel fields with different field strengths and symmetries are presented and compared with previous ones.Extension to the calculation of Rydberg atom in crossed electric and magnetic fields and of atomic double excited states in external electric fields is discussed.

  12. A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface

    Science.gov (United States)

    Rutigliano, M.; Gamallo, P.; Sayós, R.; Orlandini, S.; Cacciatore, M.

    2014-08-01

    The interaction of hydrogen atoms and molecules with a silica surface is relevant for many research and technological areas. Here, the dynamics of hydrogen atoms colliding with an H-preadsorbed β-cristobalite (0 0 1) surface has been studied using a semiclassical collisional method in conjunction with a recently developed analytical potential energy surface based on density functional theory (DFT) calculations. The atomic recombination probability via an Eley-Rideal (E-R) mechanism, as well as the probabilities for other competitive surface processes, have been determined in a broad range of collision energies (0.04-3.0 eV) for off-normal (θv = 45°) and normal (θv = 0°) incidence and for two different surface temperatures (TS = 300 and 1000 K). H2,gas molecules form in roto-vibrational excited levels while the energy transferred to the solid surface is below 10% for all simulated conditions. Finally, the global atomic recombination coefficient (γE-R) and vibrational state resolved recombination coefficients (γ(v)) were calculated and compared with the available experimental values. The calculated collisional data are of interest in chemical kinetics studies and fluid dynamics simulations of silica surface processes in H-based low-temperature, low-pressure plasmas.

  13. 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.

  14. Atoms and Nanoparticles of Transition Metals as Catalysts for Hydrogen Desorption from Magnesium Hydride

    Directory of Open Access Journals (Sweden)

    N. Bazzanella

    2011-01-01

    Full Text Available The hydrogen desorption kinetics of composite materials made of magnesium hydride with transition metal additives (TM: Nb, Fe, and Zr was studied by several experimental techniques showing that (i a few TM at.% concentrations catalyse the H2 desorption process, (ii the H2 desorption kinetics results stabilized after a few H2 sorption cycles when TM atoms aggregate by forming nanoclusters; (iii the catalytic process occurs also at TM concentration as low as 0.06 at.% when TM atoms clustering is negligible, and (iv mixed Fe and Zr additives produce faster H2 desorption kinetics than single additive. The improved H2 desorption kinetics of the composite materials can be explained by assuming that the interfaces between the MgH2 matrix and the TM nanoclusters act as heterogeneous sites for the nucleation of the Mg phase in the MgH2 matrix and promote the formation of fast diffusion channels for H migrating atoms.

  15. Three-dimensional simulation on explosions of hydrogen atomic clusters irradiated by an intense femtosecond laser pulse

    Institute of Scientific and Technical Information of China (English)

    Xia Yong; Liu Jian-Sheng; Ni Guo-Quan; Xu Zhi-Zhan

    2004-01-01

    Using classic particle dynamics simulations, the interaction process between an intense femtosecond laser pulse and icosahedral hydrogen atomic clusters H13, H55 and H147 has been studied. It is revealed that with increasing number of atoms in the cluster, the kinetic energy of ions generated in the Coulomb explosion of the ionized hydrogen clusters increases. The expansion process of the clusters after laser irradiation has also been examined, showing that the expansion scale decreases with increasing cluster size.

  16. Experimental test of higher-order electron-capture processes in collisions of fast protons with atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Vogt, H.; Schuch, R.; Justiniano, E.; Schulz, M.; Schwab, W.

    1986-11-03

    We present measurements of the angular distribution of fast hydrogen atoms formed by electron capture of 2.8- and 5.0-MeV protons in atomic hydrogen. In the angular region of the Thomas peak (0.47 mrad) the experimental results obtained with this pure three-body collision system are in reasonable agreement with a strong potential Born calculation and the impulse approximation, but not with other higher-order theories.

  17. The role of hydrogen atoms in interactions involving imidazolium-based ionic liquids

    Science.gov (United States)

    Kempter, V.; Kirchner, B.

    2010-05-01

    In the first part of this report experimental results are discussed which focus onto the importance of hydrogen atoms in the interaction of imidazolium-based ionic liquids. These include examples for the cation-anion interaction in neat ionic liquids as well as the interactions between ionic liquids and their molecular environment, water in particular. Most of the studies emphasize the importance of the C(2)-H group of the imidazolium ring for the intra- and intermolecular interactions; commonly, the interactions of the type C-H … X (X =: O, halide) are attributed to "hydrogen bonding". In the second part it is analyzed whether these interactions and their consequences fulfill the criteria set by standard definitions of hydrogen bonding. Two cation-anion co-conformations at the C(2)-H group are found. One co-conformer (in-plane) often resembles a hydrogen bond while the other one (on-top) points to a non-hydrogen bonding behavior. Furthermore, the degree of hydrogen bonding for the in-plane structure is very dependent on the anion. Spatial distribution functions show that, in general, both co-conformations are occupied. However, the question of how long a particular co-conformer is populated in the liquid state has yet to be answered. Therefore, it is concluded that the term "hydrogen bond" should, at present, be treated with care to characterize the cation-anion contacts, because of the above-mentioned difficulties. Once more it must be stressed that oversimplifications and generalizations, even for this subclass of ionic liquids have to be avoided, because these liquids are more complicated than it appears from first sight.

  18. Column preconcentration of gold by adsorbing AuCl4- onto methyltrioctyl ammonium chloride-naphthalene and subsequent atomic absorption spectrometric determination.

    Science.gov (United States)

    Behpour, M; Attaran, A M; Ghoreishi, S M; Soltani, N

    2005-05-01

    A sensitive, selective and simple preconcentration method for ultra-trace gold determination has been developed that uses naphthalene-methyltrioctyl ammonium chloride (Aliquat 336s) as an adsorbent. Gold, in the form of AuCl4-, was retained by the adsorbent in the column at a flow rate of 1 ml min(-1). After filtration, the solid mass consisting of the gold complex and naphthalene was dissolved out of the column with 5 ml of N,N-dimethylformamide (DMF), and the metal was then determined by atomic absorption spectrometry. In the initial solution, the calibration graph of absorbance versus gold concentration was found to be linear in the range 0.5-150 ng ml(-1) Au(III) with r=0.997 (n=9), and the 3 s detection limit was 0.428 ng ml(-1). The relative standard deviation for eight replicate measurements of 20 microg of gold was 2.14%. Preconcentration factors of 390 and 650 were achieved using 5 ml and 3 ml of DMF, respectively. The proposed method was successfully applied to the determination of gold in wastewater, processed pool water, slurry pool water, and raw well-water from the Moteh gold mine, and synthetic samples.

  19. 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…

  20. Hydrogenation of PAH cations : A first step towards H2 formation

    NARCIS (Netherlands)

    Boschman, L.; Reitsma, G.; Cazaux, S.; Schlathölter, Thomas; Hoekstra, R.; Spaans, M.; Gonzalez Magana, Olmo

    2012-01-01

    Molecular hydrogen is the most abundant molecule in the universe. A large fraction of H-2 forms by association of hydrogen atoms adsorbed on polycyclic aromatic hydrocarbons (PAHs), where formation rates depend crucially on the H sticking probability. We have experimentally studied PAH hydrogenation

  1. Simulation of the Cosmic Evolution of Atomic and Molecular Hydrogen in Galaxies

    CERN Document Server

    Obreschkow, D; De Lucia, G; Khochfar, S; Rawlings, S

    2009-01-01

    We present a simulation of the cosmic evolution of the atomic and molecular phases of the cold hydrogen gas in about 3e7 galaxies, obtained by post-processing the virtual galaxy catalog produced by (De Lucia et al. 2007) on the Millennium Simulation of cosmic structure (Springel et al. 2005). Our method uses a set of physical prescriptions to assign neutral atomic hydrogen (HI) and molecular hydrogen (H2) to galaxies, based on their total cold gas masses and a few additional galaxy properties. These prescriptions are specially designed for large cosmological simulations, where, given current computational limitations, individual galaxies can only be represented by simplistic model-objects with a few global properties. Our recipes allow us to (i) split total cold gas masses between HI, H2, and Helium, (ii) assign realistic sizes to both the HI- and H2-disks, and (iii) evaluate the corresponding velocity profiles and shapes of the characteristic radio emission lines. The results presented in this paper include ...

  2. Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Abdullahi, Yusuf Zuntu [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Kaduna State University, P.M.B. 2339, Kaduna State (Nigeria); Rahman, Md. Mahmudur, E-mail: mahmudur@upm.edu.my [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Shuaibu, Alhassan [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Nigerian Defence Academy, P.M.B 2109 Kaduna (Nigeria); Abubakar, Shamsu [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Yobe State University, P.M.B. 1144, Yobe State (Nigeria); Zainuddin, Hishamuddin [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Institute for Mathematical Research, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Muhida, Rifki [Department of Physics-Energy Engineering, Surya University, Gedung 01 Scientia Business Park, Jl. Boulevard Gading Serpong Blok O/1, Summarecon Serpong, Tangerang 15810, Banten (Indonesia); Setiyanto, Henry [Analytical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha no. 10, Bandung 40132 (Indonesia)

    2014-08-15

    In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that Mn atom situated on the ribbons of A-BNNRs is the most stable configuration, where the bonding is more pronounced. The projected density of states (PDOS) of the favored configuration has also been computed. It has been found that the covalent bonding of boron (B), nitrogen (N) and Mn is mainly contributed by s, d like-orbitals of Mn and partially occupied by the 2p like-orbital of N. The difference in energy between the inner and the edge adsorption sites of A-BNNRs shows that Mn atoms prefer to concentrate at the edge sites. The electronic structures of the various configurations are wide, narrow-gap semiconducting and half-metallic, and the magnetic moment of Mn atoms are well preserved in all considered configurations. This has shown that the boron nitride (BN) sheet covered with Mn atoms demonstrates additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics devices.

  3. Investigating the role of atomic hydrogen on chloroethene reactions with iron using tafel analysis and electrochemical impedance spectroscopy.

    Science.gov (United States)

    Wang, Jiankang; Farrell, James

    2003-09-01

    Metallic iron filings are commonly employed as reducing agents in permeable barriers used for remediating groundwater contaminated by chlorinated solvents. Reactions of trichloroethylene (TCE) and tetrachloroethylene (PCE) with zerovalent iron were investigated to determine the role of atomic hydrogen in their reductive dechlorination. Experiments simultaneously measuring dechlorination and iron corrosion rates were performed to determine the fractions of the total current going toward dechlorination and hydrogen evolution. Corrosion rates were determined using Tafel analysis, and dechlorination rates were determined from rates of byproduct generation. Electrochemical impedance spectroscopy (EIS) was used to determine the number of reactions that controlled the observed rates of chlorocarbon disappearance, as well as the role of atomic hydrogen in TCE and PCE reduction. Comparison of iron corrosion rates with those for TCE reaction showed that TCE reduction occurred almost exclusively via atomic hydrogen at low pH values and via atomic hydrogen and direct electron transfer at neutral pH values. In contrast, reduction of PCE occurred primarily via direct electron transfer at both low and neutral pH values. At low pH values and micromolar concentrations, TCE reaction rates were faster than those for PCE due to more rapid reduction of TCE by atomic hydrogen. At neutral pH values and millimolar concentrations, PCE reaction rates were faster than those for TCE. This shift in relative reaction rates was attributed to a decreasing contribution of the atomic hydrogen reaction mechanism with increasing halocarbon concentrations and pH values. The EIS data showed that all the rate limitations for TCE and PCE dechlorination occurred during the transfer of the first two electrons. Results from this study show that differences in relative reaction rates of TCE and PCE with iron are dependent on the significance of the reduction pathway involving atomic hydrogen.

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

    Science.gov (United States)

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

    2015-02-21

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

  5. Rate constants for 1,5- and 1,6-hydrogen atom transfer reactions of mono-, di-, and tri-aryl-substituted donors, models for hydrogen atom transfers in polyunsaturated fatty acid radicals.

    Science.gov (United States)

    DeZutter, Christopher B; Horner, John H; Newcomb, Martin

    2008-03-06

    Rate constants for 1,5- and 1,6-hydrogen atom transfer reactions in models of polyunsaturated fatty acid radicals were measured via laser flash photolysis methods. Photolyses of PTOC (pyridine-2-thioneoxycarbonyl) ester derivatives of carboxylic acids gave primary alkyl radicals that reacted by 1,5-hydrogen transfer from mono-, di-, and tri-aryl-substituted positions or 1,6-hydrogen transfer from di- and tri-aryl-substituted positions to give UV-detectable products. Rate constants for reactions in acetonitrile at room temperature ranged from 1 x 10(4) to 4 x 10(6) s(-1). The activation energies for a matched pair of 1,5- and 1,6-hydrogen atom transfers giving tri-aryl-substituted radicals were approximately equal, as were the primary kinetic isotope effects, but the 1,5-hydrogen atom transfer reaction was 1 order of magnitude faster at room temperature than the 1,6-hydrogen atom transfer reaction due to a less favorable entropy of activation for the 1,6-transfer reaction. Solvent effects on the rate constants for the 1,5-hydrogen atom transfer reaction of the 2-[2-(diphenylmethyl)phenyl]ethyl radical at ambient temperature were as large as a factor of 2 with the reaction increasing in rate in lower polarity solvents. Hybrid density functional theory computations for the 1,5- and 1,6-hydrogen atom transfers of the tri-aryl-substituted donors were in qualitative agreement with the experimental results.

  6. 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.

  7. Multiply Confined Nickel Nanocatalysts Produced by Atomic Layer Deposition for Hydrogenation Reactions.

    Science.gov (United States)

    Gao, Zhe; Dong, Mei; Wang, Guizhen; Sheng, Pei; Wu, Zhiwei; Yang, Huimin; Zhang, Bin; Wang, Guofu; Wang, Jianguo; Qin, Yong

    2015-07-27

    To design highly efficient catalysts, new concepts for optimizing the metal-support interactions are desirable. Here we introduce a facile and general template approach assisted by atomic layer deposition (ALD), to fabricate a multiply confined Ni-based nanocatalyst. The Ni nanoparticles are not only confined in Al2 O3 nanotubes, but also embedded in the cavities of Al2 O3 interior wall. The cavities create more Ni-Al2 O3 interfacial sites, which facilitate hydrogenation reactions. The nanotubes inhibit the leaching and detachment of Ni nanoparticles. Compared with the Ni-based catalyst supported on the outer surface of Al2 O3 nanotubes, the multiply confined catalyst shows a striking improvement of catalytic activity and stability in hydrogenation reactions. Our ALD-assisted template method is general and can be extended for other multiply confined nanoreactors, which may have potential applications in many heterogeneous reactions.

  8. Two-step adsorption on jungle-gym-type porous coordination polymers: dependence on hydrogen-bonding capability of adsorbates, ligand-substituent effect, and temperature.

    Science.gov (United States)

    Uemura, Kazuhiro; Yamasaki, Yukari; Onishi, Fumiaki; Kita, Hidetoshi; Ebihara, Masahiro

    2010-11-01

    A preliminary study of isopropanol (IPA) adsorption/desorption isotherms on a jungle-gym-type porous coordination polymer, [Zn(2)(bdc)(2)(dabco)](n) (1, H(2)bdc = 1,4-benzenedicarboxylic acid, dabco =1,4-diazabicyclo[2.2.2]octane), showed unambiguous two-step profiles via a highly shrunk intermediate framework. The results of adsorption measurements on 1, using probing gas molecules of alcohol (MeOH and EtOH) for the size effect and Me(2)CO for the influence of hydrogen bonding, show that alcohol adsorption isotherms are gradual two-step profiles, whereas the Me(2)CO isotherm is a typical type-I isotherm, indicating that a two-step adsorption/desorption is involved with hydrogen bonds. To further clarify these characteristic adsorption/desorption behaviors, selecting nitroterephthalate (bdc-NO(2)), bromoterephthalate (bdc-Br), and 2,5-dichloroterephthalate (bdc-Cl(2)) as substituted dicarboxylate ligands, isomorphous jungle-gym-type porous coordination polymers, {[Zn(2)(bdc-NO(2))(2)(dabco)]·solvents}(n) (2 ⊃ solvents), {[Zn(2)(bdc-Br)(2)(dabco)]·solvents}(n) (3 ⊃ solvents), and {[Zn(2)(bdc-Cl(2))(2)(dabco)]·solvents}(n) (4 ⊃ solvents), were synthesized and characterized by single-crystal X-ray analyses. Thermal gravimetry, X-ray powder diffraction, and N(2) adsorption at 77 K measurements reveal that [Zn(2)(bdc-NO(2))(2)(dabco)](n) (2), [Zn(2)(bdc-Br)(2)(dabco)](n) (3), and [Zn(2)(bdc-Cl(2))(2)(dabco)](n) (4) maintain their frameworks without guest molecules with Brunauer-Emmett-Teller (BET) surface areas of 1568 (2), 1292 (3), and 1216 (4) m(2) g(-1). As found in results of MeOH, EtOH, IPA, and Me(2)CO adsorption/desorption on 2-4, only MeOH adsorption on 2 shows an obvious two-step profile. Considering the substituent effects and adsorbate sizes, the hydrogen bonds, which are triggers for two-step adsorption, are formed between adsorbates and carboxylate groups at the corners in the pores, inducing wide pores to become narrow pores. Interestingly, such

  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. 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.

  11. Quantum Spectra of Hydrogen Atoms in Various Magnetic Fields with the Closed Orbit Theory

    Institute of Scientific and Technical Information of China (English)

    彭良友; 张现周; 饶建国

    2002-01-01

    The quantum spectra of hydrogen atoms in various magnetic fields have been calculated with the closed orbit theory. The magnitude of the magnetic field decreases from 5.96 T to 0.56 T with a step of 0. 6 T. We demonstrate schematically that the closed orbits disappear with the decrease of the magnitude of the magnetic field when the corresponding finite resolution of experiment is fixed. This may give us a good way to control the shape and the number of the closed orbits in the system, and thus to control where a peak should exist in the Fourier transformation of the quantum spectra.

  12. Hydrogen Atom Abstraction from Hydrocarbons by a Copper(III)-Hydroxide Complex

    OpenAIRE

    Dhar, Debanjan; Tolman, William B.

    2015-01-01

    With the aim of understanding the basis for the high rate of hydrogen atom abstraction (HAT) from dihydroanthracene (DHA) by the complex LCuOH (1; L = N,N′-bis(2,6-diisopropylphenyl)-2,6-pyridinedicarboxamide), the bond dissociation enthalpy of the reaction product LCu(H2O) (2) was determined through measurement of its pK a and E 1/2 in THF solution. In so doing, an equilibrium between 2 and LCu(THF) was characterized by UV–vis and EPR spectroscopy and cyclic voltammetry (CV). A high pK a of ...

  13. The effect of moderators on the reactions of hot hydrogen atoms with methane

    CERN Document Server

    Estrup, Peder J.

    1960-01-01

    The reaction of recoil tritium with methane has been examined in further detail. The previous hypothesis that this system involves a hot displacement reaction of high kinetic energy hydrogen to give CH$_{3}$T, CH$_{2}$T and HT is confirmed. The effect of moderator on this process is studied by the addition of noble gases. As predicted these gases inhibit the hot reaction action, their efficiency in this respect being He > Ne > A > Se. The data are quantitatively in accord with a theory of hot atom kinetics. The mechanism of the hot displacement process is briefly discussed.

  14. 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.

  15. 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.

  16. Exposure of epitaxial graphene on SiC(0001) to atomic hydrogen.

    Science.gov (United States)

    Guisinger, Nathan P; Rutter, Gregory M; Crain, Jason N; First, Phillip N; Stroscio, Joseph A

    2009-04-01

    Graphene films on SiC exhibit coherent transport properties that suggest the potential for novel carbon-based nanoelectronics applications. Recent studies suggest that the role of the interface between single layer graphene and silicon-terminated SiC can strongly influence the electronic properties of the graphene overlayer. In this study, we have exposed the graphitized SiC to atomic hydrogen in an effort to passivate dangling bonds at the interface, while investigating the results utilizing room temperature scanning tunneling microscopy.

  17. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    Science.gov (United States)

    Borges, L. H. C.; Barone, F. A.

    2016-02-01

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger 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.

  18. On the theory of (e, 2e) reactions in atomic hydrogen and helium

    Science.gov (United States)

    Byron, F. W.; Joachain, C. J.; Piraux, B.

    1984-12-01

    We compare the results of eikonal-Born series calculations which we have performed for the (e, 2e) reaction in atomic hydrogen with recent absolute measurements of triple differential cross sections for that process, carried out in the asymmetric coplanar geometry. We find that second-order effects play a crucial role in understanding both the angular positions and the magnitudes of the binary and recoil peaks. The implications of our analysis for the case of (e, 2e) reactions in helium are also discussed.

  19. Resonant electron transfer in slow collisions of protons with Rydberg hydrogen atoms

    Energy Technology Data Exchange (ETDEWEB)

    Janev, R.K.; Joachain, C.J.; Nedeljkovic, N.N.

    1984-05-01

    The resonant charge-transfer reaction of protons on highly excited hydrogen atoms is considered by taking into account both the tunneling (under-barrier) and the over-barrier (classically allowed) electron transitions. It is demonstrated that in a wide range of variation of the reduced ve- locity v = vn, the classical transition mechanism is predominant. Cross-section calculations for principal quantum numbers n between 10 and 50 are presented. The results for 45< or =n< or =50 are compared with the available experimental data and with other theoretical calculations.

  20. 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.)

  1. Non-dipole effects in multiphoton ionization of hydrogen atom in short superintense laser fields

    Energy Technology Data Exchange (ETDEWEB)

    Jobunga, Eric O. [AG Moderne Optik, Institut fuer Physik, Humboldt-Universitaet zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany); Department of Mathematics and Physics, Technical University of Mombasa, P. O. Box 90420-80100, Mombasa (Kenya); Saenz, Alejandro [AG Moderne Optik, Institut fuer Physik, Humboldt-Universitaet zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany)

    2014-07-01

    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 A{sup 2} term and the corresponding orders of the multipolar expansion of the transition matrix.

  2. 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...

  3. Hidden momentum in a hydrogen atom and the Lorentz-force law

    Science.gov (United States)

    Filho, J. S. Oliveira; Saldanha, Pablo L.

    2015-11-01

    By using perturbation theory, we show that a hydrogen atom with magnetic moment due to the orbital angular momentum of the electron has so-called 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 how this effect is essential for the validity of the Lorentz-force law in quantum systems. We also connect our results to the long-standing Abraham-Minkowski debate about the momentum of light in material media.

  4. 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.

  5. Long-Range Atom--Wall Interactions and Mixing Terms: Metastable Hydrogen

    CERN Document Server

    Jentschura, U D

    2015-01-01

    We investigate the interaction of metastable 2S hydrogen atoms with a perfectly conducting wall, including parity-breaking S-P mixing terms (with full account of retardation). The neighboring 2P_1/2 and 2P_3/2 levels are found to have a profound effect on the transition from the short-range, nonrelativistic regime, to the retarded form of the Casimir-Polder interaction. The corresponding P state admixtures to the metastable 2S state are calculated. We find the long-range asymptotics of the retarded Casimir-Polder potentials and mixing amplitudes, for general excited states, including a fully quantum electrodynamic treatment of the dipole-quadrupole mixing term. The decay width of the metastable 2S state is roughly doubled even at a comparatively large distance of 918 atomic units (Bohr radii) from the perfect conductor. The magnitude of the calculated effects is compared to the unexplained Sokolov effect.

  6. On the role of atomic metastability in the production of Balmer line radiation from ‘cold’ atomic hydrogen, deuterium and hydrogenic ion impurities in fusion edge plasmas

    Science.gov (United States)

    Hey, J. D.

    2012-03-01

    Published arguments, which assign an important role to atomic metastability in the production of ‘narrow’ Zeeman component radiation from the boundary region of fusion plasmas, are examined critically in relation to l-redistribution by proton and electron collisions, and mixing of unperturbed atomic states by the ion microfield and microfield gradient. It is concluded that these important processes indeed severely constrain the contribution from ‘metastable’ states to the generation of the hydrogen Balmer spectra, for electron concentrations above 1012 cm-3, as pointed out before by the present author (Hey et al 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3555). The analysis of collision-induced l-redistribution represents an extension of that used previously (Hey et al 1996 Contrib. Plasma Phys. 36 583), applicable up to higher electron densities. For comparison purposes, we also consider the question of metastability of ionized helium in a low-temperature plasma, and that of some common hydrogenic impurities (C5+ and Ne9+) in a hydrogen (deuterium) fusion plasma. While for low nuclear charge Z the metastability of 2s1/2 levels is quenched by the plasma environment, it is much reduced in high-Z ions owing to the rapid increase with Z of the two-photon electric dipole (2E1) and magnetic dipole (M1) spontaneous transition rates to the ground state, whereas the role of the plasma in these cases is less important. The main new principle elaborated in this work is the sensitivity of atomic line strengths, and hence collision strengths, to perturbation by the plasma environment for transitions between fine-structure sublevels of the same principal quantum number. As the plasma microfield strength grows, ‘allowed’ transitions diminish in strength, while ‘forbidden’ transitions grow. However, owing to violation of the parity selection rule, there is an overall loss of collision strength available to transitions, resulting from the appearance of significant

  7. Hydrogen atom abstraction reactions from tertiary amines by benzyloxyl and cumyloxyl radicals: influence of structure on the rate-determining formation of a hydrogen-bonded prereaction complex.

    Science.gov (United States)

    Salamone, Michela; DiLabio, Gino A; Bietti, Massimo

    2011-08-05

    A time-resolved kinetic study on the hydrogen atom abstraction reactions from a series of tertiary amines by the cumyloxyl (CumO(•)) and benzyloxyl (BnO(•)) radicals was carried out. With the sterically hindered triisobutylamine, comparable hydrogen atom abstraction rate constants (k(H)) were measured for the two radicals (k(H)(BnO(•))/k(H)(CumO(•)) = 2.8), and the reactions were described as direct hydrogen atom abstractions. With the other amines, increases in k(H)(BnO(•))/k(H)(CumO(•)) ratios of 13 to 2027 times were observed. k(H) approaches the diffusion limit in the reactions between BnO(•) and unhindered cyclic and bicyiclic amines, whereas a decrease in reactivity is observed with acyclic amines and with the hindered cyclic amine 1,2,2,6,6-pentamethylpiperidine. These results provide additional support to our hypothesis that the reaction proceeds through the rate-determining formation of a C-H/N hydrogen-bonded prereaction complex between the benzyloxyl α-C-H and the nitrogen lone pair wherein hydrogen atom abstraction occurs, and demonstrate the important role of amine structure on the overall reaction mechanism. Additional mechanistic information in support of this picture is obtained from the study of the reactions of the amines with a deuterated benzyloxyl radical (PhCD(2)O(•), BnO(•)-d(2)) and the 3,5-di-tert-butylbenzyloxyl radical.

  8. Ring opening reaction dynamics in the reaction of hydrogen atoms with ethylene oxide

    Science.gov (United States)

    Shin, S. K.; Jarek, R. L.; Böhmer, E.; Wittig, C.

    1994-10-01

    Ethylene oxide, C2H4O, is a three-membered ring with a single oxygen atom bridging the two carbons. Reactions of H and D atoms with ethylene oxide have been studied in the gas phase to provide insight into the dynamics of three-membered ring opening. H atoms were produced by photolyzing HI in the wavelength range 240-266 nm. The channel leading to OH+C2H4 was monitored via laser-induced fluorescence (LIF) of the OH A 2Σ←X 2Π system. The D atom reaction yields OD with no hydrogen scrambling. With an available energy of 23 000 cm-1, the average OH D rotational energy is ˜350 cm-1 for OH(v=0) and OD(v=0) and ˜250 cm-1 for OD(v=1). OH(v=1) was not observed, while the OD(v=1) population was about one-tenth that of OD(v=0). There was no apparent bias in populations between Λ doublets in each of the spin-orbit states for both OH and OD. Doppler broadening of OH(v=0) rotational lines was measured to evaluate the average center-of-mass (c.m.) translational energy, which was found to be ˜2300 cm-1. On average, the ring opening process deposits ˜10% of the available energy into c.m. translation, ˜2% into OH rotation, and ˜88% into ethylene internal energy. Comparison with CH2CH2OH unimolecular dissociation dynamics and theoretical transition state calculations leads to a likely mechanism in which hydrogen abstracts oxygen via sequential C-O bond fission without involving a long-lived CH2CH2OH intermediate.

  9. Quantum Diffusion-Controlled Chemistry: Reactions of Atomic Hydrogen with Nitric Oxide in Solid Parahydrogen.

    Science.gov (United States)

    Ruzi, Mahmut; Anderson, David T

    2015-12-17

    Our group has been working to develop parahydrogen (pH2) matrix isolation spectroscopy as a method to study low-temperature condensed-phase reactions of atomic hydrogen with various reaction partners. Guided by the well-defined studies of cold atom chemistry in rare-gas solids, the special properties of quantum hosts such as solid pH2 afford new opportunities to study the analogous chemical reactions under quantum diffusion conditions in hopes of discovering new types of chemical reaction mechanisms. In this study, we present Fourier transform infrared spectroscopic studies of the 193 nm photoinduced chemistry of nitric oxide (NO) isolated in solid pH2 over the 1.8 to 4.3 K temperature range. Upon short-term in situ irradiation the NO readily undergoes photolysis to yield HNO, NOH, NH, NH3, H2O, and H atoms. We map the postphotolysis reactions of mobile H atoms with NO and document first-order growth in HNO and NOH reaction products for up to 5 h after photolysis. We perform three experiments at 4.3 K and one at 1.8 K to permit the temperature dependence of the reaction kinetics to be quantified. We observe Arrhenius-type behavior with a pre-exponential factor of A = 0.036(2) min(-1) and Ea = 2.39(1) cm(-1). This is in sharp contrast to previous H atom reactions we have studied in solid pH2 that display definitively non-Arrhenius behavior. The contrasting temperature dependence measured for the H + NO reaction is likely related to the details of H atom quantum diffusion in solid pH2 and deserves further study.

  10. Dynamic Nuclear Polarization and Relaxation of H and D Atoms in Solid Mixtures of Hydrogen Isotopes

    Science.gov (United States)

    Sheludiakov, S.; Ahokas, J.; Järvinen, J.; Vainio, O.; Lehtonen, L.; Vasiliev, S.; Lee, D. M.; Khmelenko, V. V.

    2016-12-01

    We report on a study of dynamic nuclear polarization and electron and nuclear spin relaxation of atomic hydrogen and deuterium in solid molecular matrices of H2, D2 , and HD mixtures. The electron and nuclear spin relaxation times (T_{1e} and T_{1N} ) were measured within the temperature range 0.15-2.5 K in a magnetic field of 4.6 T, conditions which ensure a high polarization of electron spins. We found that T_{1e} is nearly temperature independent in this temperature range, while T_{1N} decreased by two orders of magnitude upon raising temperature. Such strong temperature dependence is typical for the nuclear Orbach mechanism of relaxation via the electron spins. We found that the nuclear spins of H atoms in solid D2 and D2{:}HD can be efficiently polarized by the Overhauser effect. Pumping the forbidden transitions of H atoms also leads to DNP, with the efficiency strongly dependent on the concentration of D atoms. This behavior indicates the cross effect mechanism of the DNP and nuclear relaxation, which turns out to be well resolved in the conditions of our experiments. Efficient DNP of H atoms was also observed when pumping the middle D line located in the center of the ESR spectrum. This phenomenon can be explained in terms of clusters or pairs of H atoms with a strong exchange interaction. These clusters have partially allowed transitions in the center of the ESR spectrum, and DNP may be created via the resolved cross effect.

  11. Dynamic nuclear polarization and relaxation of H and D atoms in solid mixtures of hydrogen isotopes

    CERN Document Server

    Sheludiakov, S; Järvinen, J; Vainio, O; Lehtonen, L; Vasiliev, S; Lee, D M; Khmelenko, V V

    2016-01-01

    We report on a study of Dynamic Nuclear Polarization and electron and nuclear spin relaxation of atomic hydrogen and deuterium in solid molecular matrices of H$_{2}$, D$_{2}$, and HD mixtures. The electron and nuclear spin relaxation times ($T_{1e}$ and $T_{1N}$) were measured within the temperature range 0.15-2.5$\\,$K in a magnetic field of 4.6 T, conditions which ensure a high polarization of electron spins. We found that $T_{1e}$ is nearly temperature independent in this temperature range, while $T_{1N}$ decreased by 2 orders of magnitude. Such strong temperature dependence is typical for the nuclear Orbach mechanism of relaxation via the electron spins. We found that the nuclear spins of H atoms in solid D$_{2}$ and D$_{2}:$HD can be efficiently polarized by the Overhauser effect. Pumping the forbidden transitions of H atoms also leads to DNP, with the efficiency strongly dependent on the concentration of D atoms. This behaviour indicates the Cross effect mechanism of the DNP and nuclear relaxation, which...

  12. A probable vacuum state containing a large number of hydrogen atom of excited state or ground state K, Rb or Cs atom

    CERN Document Server

    You, Pei-Lin

    2008-01-01

    The linear Stark effect shows that the first excited state of hydrogen atom has large permanent electric dipole moment (EDM), d(H)=3eao (ao is Bohr radius). Using special capacitors our experiments discovered that the ground state K, Rb or Cs atom is polar atom with a large EDM of the order of eao as hydrogen atom of excited state. Their capacitance(C) at different voltage (V) was measured. The C-V curve shows that the saturation polarization of K, Rb or Cs vapor has be observed when the field E more than ten to the fifth power V/m. When the saturation polarization appeared, nearly all K, Rb or Cs atoms(more than 98 percent) turned toward the direction of the field, and C is approximately equal to Co (Co is vacuum capacitance) or their dielectric constant is nearly the same as vacuum! K, Rb or Cs vapor just exist in the lowest energy state, so we see the vacuum state containing a large number of atoms! Due to the saturation polarization of hydrogen vapor of excited state is easily appears, we conjecture that ...

  13. Comparison of Adsorbed Mercury Screening Method With Cold-Vapor Atomic Absorption Spectrophotometry for Determination of Mercury in Soil

    Science.gov (United States)

    Easterling, Donald F.; Hovanitz, Edward S.; Street, Kenneth W.

    2000-01-01

    A field screening method for the determination of elemental mercury in environmental soil samples involves the thermal desorption of the mercury from the sample onto gold and then the thermal desorption from the gold to a gold-film mercury vapor analyzer. This field screening method contains a large number of conditions that could be optimized for the various types of soils encountered. In this study, the conditions were optimized for the determination of mercury in silty clay materials, and the results were comparable to the cold-vapor atomic absorption spectrophotometric method of determination. This paper discusses the benefits and disadvantages of employing the field screening method and provides the sequence of conditions that must be optimized to employ this method of determination on other soil types.

  14. Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by (3)O2; Implications for Combustion Modeling and Simulation.

    Science.gov (United States)

    Zhou, Chong-Wen; Simmie, John M; Somers, Kieran P; Goldsmith, C Franklin; Curran, Henry J

    2017-03-09

    Hydrogen atom abstraction from allylic C-H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom abstraction by molecular oxygen from molecules with allylic sites have been calculated. A series of molecules with primary, secondary, tertiary, and super secondary allylic hydrogen atoms of alkene, furan, and alkylbenzene families are taken into consideration. Those molecules include propene, 2-butene, isobutene, 2-methylfuran, and toluene containing the primary allylic hydrogen atom; 1-butene, 1-pentene, 2-ethylfuran, ethylbenzene, and n-propylbenzene containing the secondary allylic hydrogen atom; 3-methyl-1-butene, 2-isopropylfuran, and isopropylbenzene containing tertiary allylic hydrogen atom; and 1-4-pentadiene containing super allylic secondary hydrogen atoms. The M06-2X/6-311++G(d,p) level of theory was used to optimize the geometries of all of the reactants, transition states, products and also the hinder rotation treatments for lower frequency modes. The G4 level of theory was used to calculate the electronic single point energies for those species to determine the 0 K barriers to reaction. Conventional transition state theory with Eckart tunnelling corrections was used to calculate the rate constants. The comparison between our calculated rate constants with the available experimental results from the literature shows good agreement for the reactions of propene and isobutene with molecular oxygen. The rate constant for toluene with O2 is about an order magnitude slower than that experimentally derived from a comprehensive model proposed by Oehlschlaeger and coauthors. The results clearly indicate the need for a more detailed investigation of the combustion kinetics of toluene oxidation and its key pyrolysis and oxidation intermediates. Despite this, our computed barriers and rate constants retain an important internal consistency. Rate constants

  15. Time-resolved Absorption Spectra of the Laser-dressed Hydrogen Atom

    Science.gov (United States)

    Murakami, Mitsuko; Chu, Shih-I.

    2013-05-01

    A theoretical study of the transient absorption spectra for the laser-dressed hydrogen atom based on the accurate numerical solution of the time-dependent Schrödinger equation is presented. The timing of absorption is controlled by the time delay between an isolated extreme ultraviolet (XUV) pulse and a dressing infrared (IR) field. We identify two different kinds of physical processes in the spectra. One is the formation of dressed states, signified by the appearance of sidebands between the XUV absorption lines separated by one IR-photon energy. We show that their population is maximized when the XUV pulse coincides with the zero-crossing of the IR field, and that their energy can be manipulated by using a chirped IR field. The other process is the dynamical AC Stark shift induced by the IR field and probed by the XUV pulse. Our calculations indicate that the accidental degeneracy of the hydrogen atom leads to the multiple splittings of each XUV absorption line whose separations change in response to a slowly-varying IR envelope. Furthermore, we observe the Autler-Townes doublets for the n=2 and 3 states using the 656 nm dressing field, but their separation does not agree with the prediction by the conventional 3-level model that neglects the dynamical AC Stark effects.

  16. Laser-Assisted Semi Relativistic Excitation of Atomic Hydrogen by Electronic Impact

    CERN Document Server

    Taj, S; Idrissi, M El; Oufni, L

    2012-01-01

    The excitation of H ($1s-2s$) by electron impact in the presence and in the absence of the laser field is studied in the framework of the first Born approximation. The angular variation of the laser-assisted differential cross section (DCS) for atomic hydrogen by electronic impact is presented at various kinetic energies for the incident electron. The use of Darwin wave function as a semirelativistic state to represent the atomic hydrogen gives interesting results when the condition $z/c\\ll1$ is fulfilled. A comparison with the non relativistic theory and experimental data gives good agreement. It was observed that beyond (2700 $eV$) which represents the limit between the two approaches, the non relativistic theory does not yield close agreement with our theory and that, over certain ranges of energy, it can be in error by several orders of magnitude. The sum rule given by Bunkin and Fedorov and by Kroll and Watson \\cite{22} has been verified in both nonrelativistic and relativistic regimes.

  17. The Transition from Atomic to Molecular Hydrogen in Interstellar Clouds: 21cm Signature of the Evolution of Cold Atomic Hydrogen in Dense Clouds

    CERN Document Server

    Goldsmith, P F; Krco, M; Goldsmith, Paul F.; Li, Di; Krco, Marko

    2006-01-01

    We have investigated the time scale for formation of molecular clouds by examining the conversion of HI to H2 using a time-dependent model. H2 formation on dust grains and cosmic ray and photo destruction are included in one-dimensional model slab clouds which incorporate time-independent density and temperature distributions. We calculate 21cm spectral line profiles seen in absorption against a background provided by general Galactic HI emission, and compare the model spectra with HI Narrow Self-Absorption, or HINSA, profiles absorbed in a number of nearby molecular clouds. The time evolution of the HI and H2 densities is dramatic, with the atomic hydrogen disappearing in a wave propagating from the central, denser regions which have a shorter H2 formation time scale, to the edges, where the density is lower and the time scale for H2 formation longer. The model 21cm spectra are characterized by very strong absorption at early times, when the HI column density through the model clouds is extremely large. The ...

  18. First-principles study on hydrogen adsorption on nitrogen doped graphene

    Science.gov (United States)

    Muhammad, Rafique; Shuai, Yong; Tan, He-Ping

    2017-04-01

    In this paper we have investigated the adsorption of Hydrogen on Nitrogen doped graphene in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic and optical properties of hydrogen atoms adsorbed on dopant atoms sites and on carbon atoms neighboring dopant atoms. The effect of doping has been investigated by varying the concentration of doping atoms from 3.125%(one atom of nitrogen in 32 host atoms) to 6.25% (two nitrogen atoms in 32 host atoms). Similarly the effect of adsorption has been investigated by varying the concentration of hydrogen atoms and also varying the adsorption sites. Band structure, partial density of states (PDOS) and optical properties of pure, nitrogen doped and hydrogen adsorbed graphene sheet were calculated using VASP (Vienna ab-initio Simulation Package). The calculated results for pure graphene sheet were then compared with nitrogen doped graphene and Hydrogen adsorbed graphene sheet. It is found that upon nitrogen doping the Dirac point in the graphene band structure shifts below the Fermi Energy level and energy gap appears at the high symmetric K-point. On the other hand, by adsorption of Hydrogen atom, there is further change in the band structure near the Fermi level and also the energy gap at the high symmetric K-point is increased. There is change in the dielectric function and refractive index of the graphene after H atoms adsorption on N-doped graphene. The overall absorption spectra is decreased in case of nitrogen doping and after adsorption process of Hydrogen atoms. However a significant red shift in absorption towards visible range of radiation is found to occur for hydrogen atoms adsorbed on nitrogen doped graphene sheet. The reflectivity peak of graphene increases in low energy region after H adsorption on N-doped graphene. The results can be used to tune the Fermi Energy level and to tailor the optical properties of graphene sheet in visible region.

  19. Emission of hydrogen energetic neutral atoms from the Martian subsolar magnetosheath

    Science.gov (United States)

    Wang, X.-D.; Alho, M.; Jarvinen, R.; Kallio, E.; Barabash, S.; Futaana, Y.

    2016-01-01

    We have simulated the hydrogen energetic neutral atom (ENA) emissions from the subsolar magnetosheath of Mars using a hybrid model of the proton plasma charge exchanging with the Martian exosphere to study statistical features revealed from the observations of the Neutral Particle Detectors on Mars Express. The simulations reproduce well the observed enhancement of the hydrogen ENA emissions from the dayside magnetosheath in directions perpendicular to the Sun-Mars line. Our results show that the neutralized protons from the shocked solar wind are the dominant ENA population rather than those originating from the pickup planetary ions. The simulation also suggests that the observed stronger ENA emissions in the direction opposite to the solar wind convective electric field result from a stronger proton flux in the same direction at the lower magnetosheath; i.e., the proton fluxes in the magnetosheath are not cylindrically symmetric. We also confirm the observed increasing of the ENA fluxes with the solar wind dynamical pressure in the simulations. This feature is associated with a low altitude of the induced magnetic boundary when the dynamic pressure is high and the magnetosheath protons can reach to a denser exosphere, and thus, the charge exchange rate becomes higher. Overall, the analysis suggests that kinetic effects play an important and pronounced role in the morphology of the hydrogen ENA distribution and the plasma environment at Mars, in general.

  20. Excitation of heavy hydrogen-like ions by light atoms in relativistic collisions with large momentum transfers

    CERN Document Server

    Najjari, B

    2012-01-01

    We present a theory for excitation of heavy hydrogen-like projectile-ions by light target-atoms in collisions where the momentum transfers to the atom are very large on the atomic scale. It is shown that in this process the electrons and the nucleus of the atom behave as (quasi-) free particles with respect to each other and that their motion is governed by the field of the nucleus of the ion. The effect of this field on the atomic particles can be crucial for the contribution to the excitation of the ion caused by the electrons of the atom. Due to comparatively very large nuclear mass, however, this field can be neglected in the calculation of the contribution to the excitation due to the nucleus of the atom.

  1. Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation.

    Science.gov (United States)

    Wang, Ying; Qian, Hu-Jun; Morokuma, Keiji; Irle, Stephan

    2012-07-05

    Ab initio coupled cluster and density functional theory studies of atomic hydrogen addition to the central region of pyrene and coronene as molecular models for graphene hydrogenation were performed. Fully relaxed potential energy curves (PECs) were computed at the spin-unrestricted B3LYP/cc-pVDZ level of theory for the atomic hydrogen attack of a center carbon atom (site A), the midpoint of a neighboring carbon bond (site B), and the center of a central hexagon (site C). Using the B3LYP/cc-pVDZ PEC geometries, we evaluated energies at the PBE density functional, as well as ab initio restricted open-shell ROMP2, ROCCSD, and ROCCSD(T) levels of theory, employing cc-pVDZ and cc-pVTZ basis sets, and performed a G2MS extrapolation to the ROCCSD(T)/cc-pVTZ level of theory. In agreement with earlier studies, we find that only site A attack leads to chemisorption. The G2MS entrance channel barrier heights, binding energies, and PEC profiles are found to agree well with a recent ab initio multireference wave function theory study (Bonfanti et al. J. Chem. Phys.2011, 135, 164701), indicating that single-reference open-shell methods including B3LYP are sufficient for the theoretical treatment of the interaction of graphene with a single hydrogen atom.

  2. Massive stars formed in atomic hydrogen reservoirs: HI observations of gamma-ray burst host galaxies

    CERN Document Server

    Michałowski, Michał J; Hjorth, J; Krumholz, M R; Tanvir, N R; Kamphuis, P; Burlon, D; Baes, M; Basa, S; Berta, S; Ceron, J M Castro; Crosby, D; D'Elia, V; Elliott, J; Greiner, J; Hunt, L K; Klose, S; Koprowski, M P; Floc'h, E Le; Malesani, D; Murphy, T; Guelbenzu, A Nicuesa; Palazzi, E; Rasmussen, J; Rossi, A; Savaglio, S; Schady, P; Sollerman, J; Postigo, A de Ugarte; Watson, D; van der Werf, P; Vergani, S D; Xu, D

    2015-01-01

    Long gamma-ray bursts (GRBs), among the most energetic events in the Universe, are explosions of massive and short-lived stars, so they pinpoint locations of recent star formation. However, several GRB host galaxies have recently been found to be deficient in molecular gas (H2), believed to be the fuel of star formation. Moreover, optical spectroscopy of GRB afterglows implies that the molecular phase constitutes only a small fraction of the gas along the GRB line-of-sight. Here we report the first ever 21 cm line observations of GRB host galaxies, using the Australia Telescope Compact Array, implying high levels of atomic hydrogen (HI), which suggests that the connection between atomic gas and star formation is stronger than previously thought, with star formation being potentially directly fuelled by atomic gas (or with very efficient HI-to-H2 conversion and rapid exhaustion of molecular gas), as has been theoretically shown to be possible. This can happen in low metallicity gas near the onset of star forma...

  3. Interaction of atomic hydrogen with pico- and femtosecond laser pulses. Technical report

    Energy Technology Data Exchange (ETDEWEB)

    Parker, J.S.

    1989-12-01

    This thesis presents a theoretical study of the interaction of atomic hydrogen with coherent laser pulses in the 5 femtosecond to 10 picosecond range, in the weak-field limit, and in intense fields. We approach the problem in the weak-field limit by studying the relationship between the Fourier relation of the laser pulse (Delta omega Delta t) and the (Delta E Delta t) relation of the atomic Rydberg wave packet generated by the laser pulse. A derivation of the wave packet based on the WKB approximation is given, permitting the quantity Delta t to be derived for the quantum state, with the conclusion that under certain circumstances a transform-limited laser pulse (satisfying Delta omega Delta t = 1/2) can generate a transform-limited electron (satisfying Delta E Delta t/h = 1/2). A population-trapping effect is found numerically and modeled theoretically. Despite the high field intensities, population representing the excited electron is recaptured from the ionization continuum by bound states during the excitation. Population returns to the atom with just the right phase to strongly inhibit ionization. A theory is presented that models this effect for a variety of laser pulse shapes, with and without the rotating-wave approximation. The numerical integration reveals that a certain amount of above-threshold ionization (ATI) occurs.

  4. 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.

  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.

    Science.gov (United States)

    Wang, Wei; He, Maofang; Wang, Chaozhan; Wei, Yinmao

    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(-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.

  6. Metallacarboranes: Towards promising hydrogen storage metal organic framework

    Science.gov (United States)

    Singh, Abhishek; Sadrzadeh, Arta; Yakobson, Boris

    2011-03-01

    Using first principles calculations we show the high hydrogen storage capacity of metallacarboranes, where the transition metal (TM) atoms bind hydrogen via Kubas interaction. The average binding energy of ~ 0.3 eV/H favorably lies within the reversible adsorption range The Sc and Ti are found to be the optimum metal atoms maximizing the number of stored H2 molecules. Depending upon the structure, metallacarboranes can adsorb up to 8 wt% of hydrogen, which exceeds DOE goal for 2015. Being integral part of the cage, TMs do not suffer from the aggregation problem. Furthermore, the presence of carbon atom in the cages permits linking the metallacarboranes to form metal organic frameworks (MOF), thus able to adsorb hydrogen via Kubas interaction, in addition to van der Waals physisorption. A. K. Singh, A. Sadrzadeh, and B. I. Yakobson, Metallacarboranes: Toward Promising Hydrogen Storage Metal Organic Frameworks, JACS 132,14126 (2010).

  7. Effect of hydrogen atoms on the structures of trinuclear metal carbonyl clusters: trinuclear manganese carbonyl hydrides.

    Science.gov (United States)

    Liu, Xian-mei; Wang, Chao-yang; Li, Qian-shu; Xie, Yaoming; King, R Bruce; Schaefer, Henry F

    2009-05-18

    The structures of the trinuclear manganese carbonyl hydrides H(3)Mn(3)(CO)(n) (n = 12, 11, 10, 9) have been investigated by density functional theory (DFT). Optimization of H(3)Mn(3)(CO)(12) gives the experimentally known structure in which all carbonyl groups are terminal and each edge of a central Mn(3) equilateral triangle is bridged by a single hydrogen atom. This structure establishes the canonical distance 3.11 A for the Mn-Mn single bond satisfying the 18-electron rule. The central triangular (mu-H)(3)Mn(3) unit is retained in the lowest energy structure of H(3)Mn(3)(CO)(11), which may thus be derived from the H(3)Mn(3)(CO)(12) structure by removal of a carbonyl group with concurrent conversion of one of the remaining carbonyl groups into a semibridging carbonyl group to fill the resulting hole. The potential energy surface of H(3)Mn(3)(CO)(10) is relatively complicated with six singlet and five triplet structures. One of the lower energy H(3)Mn(3)(CO)(10) structures has one of the hydrogen atoms bridging the entire Mn(3) triangle and the other two hydrogen atoms bridging Mn-Mn edges. This H(3)Mn(3)(CO)(10) structure achieves the favored 18-electron configuration with a very short MnMn triple bond of 2.36 A. The other low energy H(3)Mn(3)(CO)(10) structure retains the (mu-H)(3)Mn(3) core of H(3)Mn(3)(CO)(12) but has a unique six-electron donor eta(2)-mu(3) carbonyl group bridging the entire Mn(3) triangle similar to the unique carbonyl group in the known compound Cp(3)Nb(3)(CO)(6)(eta(2)-mu(3)-CO). For H(3)Mn(3)(CO)(9) a structure with a central (mu(3)-H)(2)Mn(3) trigonal bipyramid lies >20 kcal/mol below any of the other structures. Triplet structures were found for the unsaturated H(3)Mn(3)(CO)(n) (n = 11, 10, 9) systems but at significantly higher energies than the lowest lying singlet structures.

  8. The distribution of atomic hydrogen in EAGLE galaxies: morphologies, profiles, and H I holes

    Science.gov (United States)

    Bahé, Yannick M.; Crain, Robert A.; Kauffmann, Guinevere; Bower, Richard G.; Schaye, Joop; Furlong, Michelle; Lagos, Claudia; Schaller, Matthieu; Trayford, James W.; Dalla Vecchia, Claudio; Theuns, Tom

    2016-02-01

    We compare the mass and internal distribution of atomic hydrogen (H I) in 2200 present-day central galaxies with Mstar > 1010 M⊙ 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_{H_I+H_2} / M_star, agree with observations to better than 0.1 dex for galaxies with Mstar between 1010 and 1011 M⊙. Our fiducial, empirical H2 model based on gas pressure results in galactic H I mass fractions, M_{H I/ M_star, that agree with observations from the GASS survey to better than 0.3 dex, but the alternative theoretical H2 formula from high-resolution simulations leads to a negative offset in M_{H I}/ M_star of up to 0.5 dex. Visual inspection of mock H I images reveals that most H I discs in simulated H I-rich galaxies are vertically disturbed, plausibly due to recent accretion events. Many galaxies (up to 80 per cent) contain spuriously large H I holes, which are likely formed as a consequence of the feedback implementation in EAGLE. The H I mass-size relation of all simulated galaxies is close to (but 16 per cent steeper than) observed, and when only galaxies without large holes in the H I disc are considered, the agreement becomes excellent (better than 0.1 dex). The presence of large H I holes also makes the radial H I surface density profiles somewhat too low in the centre, at Σ _{H I} > 1 M_{⊙} pc^{-2} (by a factor of ≲ 2 compared to data from the Bluedisk survey). In the outer region (Σ _{H I} 10^{9.8} M_{⊙}) and control galaxies (10^{9.1} M_{⊙}> M_{H I} > 10^{9.8} M_{⊙}) follow each other closely, as observed.

  9. Catalytic activity of Pd-doped Cu nanoparticles for hydrogenation as a single-atom-alloy catalyst.

    Science.gov (United States)

    Cao, Xinrui; Fu, Qiang; Luo, Yi

    2014-05-14

    The single atom alloy of extended surfaces is known to provide remarkably enhanced catalytic performance toward heterogeneous hydrogenation. Here we demonstrate from first principles calculations that this approach can be extended to nanostructures, such as bimetallic nanoparticles. The catalytic properties of the single-Pd-doped Cu55 nanoparticles have been systemically examined for H2 dissociation as well as H atom adsorption and diffusion, following the concept of single atom alloy. It is found that doping a single Pd atom at the edge site of the Cu55 shell can considerably reduce the activation energy of H2 dissociation, while the single Pd atom doped at the top site or in the inner layers is much less effective. The H atom adsorption on Cu55 is slightly stronger than that on the Cu(111) surface; however, a larger nanoparticle that contains 147 atoms could effectively recover the weak binding of the H atoms. We have also investigated the H atom diffusion on the 55-atom nanoparticle and found that spillover of the produced H atoms could be a feasible process due to the low diffusion barriers. Our results have demonstrated that facile H2 dissociation and weak H atom adsorption could be combined at the nanoscale. Moreover, the effects of doping one more Pd atom on the H2 dissociation and H atom adsorption have also been investigated. We have found that both the doping Pd atoms in the most stable configuration could independently exhibit their catalytic activity, behaving as two single-atom-alloy catalysts.

  10. 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.

  11. Propagation of light in low pressure ionised and atomic hydrogen. Application to astrophysics

    CERN Document Server

    Moret-Bailly, J

    2003-01-01

    The "Impulsive Stimulated Raman Scattering" (ISRS) performed using ultrashort laser pulses shifts the light frequencies. Tried using ordinary incoherent light, it keeps its qualitative properties except the nonlinearity due to the power of the laser pulses. The relative frequency shifts of the "Coherent Raman Effect on Incoherent Light" (CREIL) which is obtained do not depend on the intensity and, in a first approximation, on the frequency of the light. As CREIL does not blur the images and the spectra, its shifts may be confused with Doppler shifts. ISRS and CREIL are parametric effects which do not excite the matter, transferring energy from hot beams to cold beams; for CREIL, the cold light is thermal radiation which is heated. CREIL requires low pressure gases acting as catalysts. These gases must have Raman transitions in the radiofrequencies range: for instance H2+ or excited atomic hydrogen in a magnetic field. The spectral lines resulting from a simultaneous absorption (or emission) and CREIL have a w...

  12. The Quantum Black Hole as a Hydrogen Atom: Microstates Without Strings Attached

    CERN Document Server

    Hooft, Gerard t

    2016-01-01

    Applying an expansion in spherical harmonics, turns the black hole with its microstates into something about as transparent as the hydrogen atom was in the early days of quantum mechanics. It enables us to present a concise description of the evolution laws of these microstates, linking them to perturbative quantum field theory, in the background of the Schwarzschild metric. Three pieces of insight are obtained: One, we learn how the gravitational back reaction, whose dominant component can be calculated exactly, turns particles entering the hole, into particles leaving it, by exchanging the momentum- and position operators; two, we find out how this effect removes firewalls, both on the future and the past event horizon, and three, we discover that the presence of region II in the Penrose diagram forces a topological twist in the background metric, culminating in antipodal identification. Although a cut-off is required that effectively replaces the transverse coordinates by a lattice, the effect of such a cu...

  13. Relativistic electronic dressing in laser-assisted ionization of atomic hydrogen by electron impact

    CERN Document Server

    Attaourti, Y

    2004-01-01

    Within the framework of the coplanar binary geometry where it is justified to use plane wave solutions for the study of the $(e,2e)$ reaction and in the presence of a circularly polarized laser field, we introduce as a first step the DVRPWBA1 (Dirac-Volkov Plane Wave Born Approximation1) where we take into account only the relativistic dressing of the incident and scattered electrons. Then, we introduce the DVRPWBA2 (Dirac-Volkov Plane Wave Born Approximation2) where we take totally into account the relativistic dressing of the incident, scattered and ejected electrons. We then compare the corresponding triple differential cross sections for laser-assisted ionization of atomic hydrogen by electron impact both for the non relativistic and the relativistic regime.

  14. Positron-impact ionisation of atomic hydrogen in the presence of a bichromatic laser field

    Institute of Scientific and Technical Information of China (English)

    Lou Jun; Li Shu-Min

    2010-01-01

    The positron impact-ionisation of atomic hydrogen in the presence of a linearly polarised bichromatic field is investigated in the first Born approximation.The field is composed of a fundamental frequency and its second harmonic.The state of positron in the field is described by the Volkov wavefunction,and the continuum state of the ejected electron is described by the Coulomb-Volkov wavefunction.The dressed ground state of target is a first order time-dependent perturbative wavefunction.The triple differential cross sections and their dependencies on laser field parameters are discussed and compared with the results modified by a monochromatic field.Numerical results show that the coherent phase control is significant and the laser-assisted ionisation cross sections caused by positron and electron are different.

  15. Hydrogen bonding in acetylacetaldehyde: Theoretical insights from the theory of atoms in molecules

    Science.gov (United States)

    Nowroozi, A.; Jalbout, A. F.; Roohi, H.; Khalilinia, E.; Sadeghi, M.; de Leon, A.; Raissi, H.

    All the possible conformations of tautomeric structures (keto and enol) of acetylacetaldehyde (AAD) were fully optimized at HF, B3LYP, and MP2 levels with 6-31G(d,p) and 6-311++G(d,p) basis sets to determine the conformational equilibrium. Theoretical results show that two chelated enol forms have extra stability with respect to the other conformers, but identification of global minimum is very difficult. The high level ab initio calculations G2(MP2) and CBS-QB3) also support the HF conclusion. It seems that the chelated enol forms have equal stability, and the energy gap between them is probably lies in the computational error range. Finally, the analysis of hydrogen bond in these molecules by quantum theory of atoms in molecules (AIM) and natural bond orbital (NBO) methods fairly support the ab initio results.

  16. Variational-integral perturbation corrections of some lower excited states for hydrogen atoms in magnetic fields

    Institute of Scientific and Technical Information of China (English)

    Yuan Lin; Zhao Yun-Hui; Xu Jun; Zhou Ben-Hu; Hai Wen-Hua

    2012-01-01

    A variational-integral perturbation method (VIPM) is established by combining the variational perturbation with the integral perturbation.The first-order corrected wave functions are constructed,and the second-order energy corrections for the ground state and several lower excited states are calculated by applying the VIPM to the hydrogen atom in a strong uniform magnetic field.Our calculations demonstrated that the energy calculated by the VIPM only shows a negative value,which indicates that the VIPM method is more accurate than the other methods.Our study indicated that the VIPM can not only increase the accuracy of the results but also keep the convergence of the wave functions.

  17. Formation of ground and excited hydrogen atoms in proton–potassium inelastic scattering

    Indian Academy of Sciences (India)

    S A ELKILANY

    2016-11-01

    The inelastic scattering of proton with a potassium atom is treated for the first time as a three channel problem within the framework of the improved coupled static approximation by assuming that the ground (1s state) and the excited (2s state) hydrogen formation channels are open for seven values of total angularmomentum, $l (0 \\leq l \\leq 6)$ at energies between 50 and 500 keV. The Lipmann–Swinger equation and the Green’s function iterative numerical method are used to calculate iterative partial and total cross-sections. This can be doneby calculating the reactance matrix at different values of the considered incident energies to obtain the transition matrix that gives partial and total cross-sections. Present results are in reasonable agreement with previous results.

  18. Low temperature removal of surface oxides and hydrocarbons from Ge(100) using atomic hydrogen

    Science.gov (United States)

    Walker, M.; Tedder, M. S.; Palmer, J. D.; Mudd, J. J.; McConville, C. F.

    2016-08-01

    Germanium is a group IV semiconductor with many current and potential applications in the modern semiconductor industry. Key to expanding the use of Ge is a reliable method for the removal of surface contamination, including oxides which are naturally formed during the exposure of Ge thin films to atmospheric conditions. A process for achieving this task at lower temperatures would be highly advantageous, where the underlying device architecture will not diffuse through the Ge film while also avoiding electronic damage induced by ion irradiation. Atomic hydrogen cleaning (AHC) offers a low-temperature, damage-free alternative to the common ion bombardment and annealing (IBA) technique which is widely employed. In this work, we demonstrate with X-ray photoelectron spectroscopy (XPS) that the AHC method is effective in removing surface oxides and hydrocarbons, yielding an almost completely clean surface when the AHC is conducted at a temperature of 250 °C. We compare the post-AHC cleanliness and (2 × 1) low energy electron diffraction (LEED) pattern to that obtained via IBA, where the sample is annealed at 600 °C. We also demonstrate that the combination of a sample temperature of 250 °C and atomic H dosing is required to clean the surface. Lower temperatures prove less effective in removal of the oxide layer and hydrocarbons, whilst annealing in ultra-high vacuum conditions only removes weakly bound hydrocarbons. Finally, we examine the subsequent H-termination of an IBA-cleaned sample using XPS, LEED and ultraviolet photoelectron spectroscopy (UPS) in order to examine changes in the work function of Ge(100) upon hydrogenation.

  19. Formation of hydrogen atom in 2s state in proton-sodium inelastic scattering

    Science.gov (United States)

    Sabbah, A. Elkilany

    2015-03-01

    The inelastic collision of protons with sodium atoms are treated for the first time within the framework of the coupled-static and frozen core approximations. The method is used for calculating partial and total cross-sections with the assumption that only two channels (elastic and hydrogen formation in 2s state) are open. In each case, the calculations are carried out for seven values of the total angular momentum ℓ(0 ≤ ℓ ≤ 6). The target is described using the Clementi Roetti wave functions within the framework of the one valence electron model. We use Lipmann-Swinger equation to solve the derived equations of the problem, then apply an iterative numerical method to obtain the code of computer to calculate iterative partial cross-sections. This can be done through calculating the reactance matrix at different values of considered energies to obtain the transition matrix that gives partial and total cross sections. The present results for total hydrogen (2s state) formation cross sections are in agreement with results of other available ones in wide range of incident energy.

  20. Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron

    Energy Technology Data Exchange (ETDEWEB)

    Bhatia, M. A.; Solanki, K. N., E-mail: kiran.solanki@asu.edu [School for Engineering of Matter, Transport, and Energy, Arizona State University, Tempe, Arizona 85287 (United States); Groh, S. [Institute of Mechanics and Fluid Dynamics, TU Bergakademie Freiberg, Freiberg 09556 (Germany)

    2014-08-14

    In this study, we present atomistic mechanisms of 1/2 [111](11{sup ¯}0) edge dislocation interactions with point defects (hydrogen and vacancies) and hydrogen solute atmospheres in body centered cubic (bcc) iron. In metals such as iron, increases in hydrogen concentration can increase dislocation mobility and/or cleavage-type decohesion. Here, we first investigate the dislocation mobility in the presence of various point defects, i.e., change in the frictional stress as the edge dislocation interacts with (a) vacancy, (b) substitutional hydrogen, (c) one substitutional and one interstitial hydrogen, (d) interstitial hydrogen, (e) vacancy and interstitial hydrogen, and (f) two interstitial hydrogen. Second, we examine the role of a hydrogen-solute atmosphere on the rate of local dislocation velocity. The edge dislocation simulation with a vacancy in the compression side of the dislocation and an interstitial hydrogen atom at the tension side exhibit the strongest mechanical response, suggesting a higher potential barrier and hence, the higher frictional stress (i.e., ∼83% higher than the pure iron Peierls stress). In the case of a dislocation interacting with a vacancy on the compressive side, the vacancy binds with the edge dislocation, resulting in an increase in the friction stress of about 28% when compared with the Peierls stress of an edge dislocation in pure iron. Furthermore, as the applied strain increases, the vacancy migrates through a dislocation transportation mechanism by attaining a velocity of the same order as the dislocation velocity. For the case of the edge dislocation interacting with interstitial hydrogen on the tension side, the hydrogen atom jumps through one layer perpendicular to the glide plane during the pinning-unpinning process. Finally, our simulation of dislocation interactions with hydrogen show first an increase in the local dislocation velocity followed by a pinning of the dislocation core in the atmosphere, resulting in

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

    Science.gov (United States)

    Saouma, Caroline T; Mayer, James M

    2014-01-01

    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 the role of spin state and spin-density in HAT reactions. After a brief introduction, the second section introduces a new and simple fundamental kinetic analysis, which shows that unpaired spin cannot be the dominant effect. The third section examines published computational studies of HAT reactions, which indicates that the spin state affects these reactions indirectly, primarily via changes in driving force. The essay concludes with a broader view of HAT reactivity, including indirect effects of spin and other properties on reactivity. It is suggested that some of the controversy in this area may arise from the diversity of HAT reactions and their overlap with proton-coupled electron transfer (PCET) reactions.

  2. Photoionization microscopy of Rydberg hydrogen atom in a non-uniform electrical field

    Science.gov (United States)

    Shao-Hao, Cheng; De-Hua, Wang; Zhao-Hang, Chen; Qiang, Chen

    2016-06-01

    In this paper, we investigate the photoionization microscopy of the Rydberg hydrogen atom in a gradient electric field for the first time. The observed oscillatory patterns in the photoionization microscopy are explained within the framework of the semiclassical theory, which can be considered as a manifestation of interference between various electron trajectories arriving at a given point on the detector plane. In contrast with the photoionization microscopy in the uniform electric field, the trajectories of the ionized electron in the gradient electric field will become chaotic. An infinite set of different electron trajectories can arrive at a given point on the detector plane, which makes the interference pattern of the electron probability density distribution extremely complicated. Our calculation results suggest that the oscillatory pattern in the electron probability density distribution depends sensitively on the electric field gradient, the scaled energy and the position of the detector plane. Through our research, we predict that the interference pattern in the electron probability density distribution can be observed in an actual photoionization microscopy experiment once the external electric field strength and the position of the electron detector plane are reasonable. This study provides some references for the future experimental research on the photoionization microscopy of the Rydberg atom in the non-uniform external fields. Project supported by the National Natural Science Foundation of China (Grant No. 11374133) and the Project of Shandong Provincial Higher Educational Science and Technology Program, China (Grant No. J13LJ04).

  3. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    Science.gov (United States)

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%. PMID:27484370

  4. Photoionization Broadening of the 1S-2S Transition in a Beam of Atomic Hydrogen

    CERN Document Server

    Kolachevsky, N; Fischer, M; Haas, M; Herrmann, M; Holzwarth, R; Hänsch, T W; Jentschura, U D; Keitel, C H; Udem, T; Udem, Th.

    2006-01-01

    We consider the excitation dynamics of the two-photon \\sts transition in a beam of atomic hydrogen by 243 nm laser radiation. Specifically, we study the impact of ionization damping on the transition line shape, caused by the possibility of ionization of the $2S$ level by the same laser field. Using a Monte-Carlo simulation, we calculate the line shape of the \\sts transition for the experimental geometry used in the two latest absolute frequency measurements (M. Niering {\\it et al.}, PRL 84, 5496 (2000) and M. Fischer {\\it et al.}, PRL 92, 230802 (2004)). The calculated line shift and line width are in excellent agreement with the experimentally observed values. From this comparison we can verify the values of the dynamic Stark shift coefficient for the \\sts transition for the first time on a level of 15%. We show that the ionization modifies the velocity distribution of the metastable atoms, the line shape of the \\sts transition, and has an influence on the derivation of its absolute frequency.

  5. The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers.

    Science.gov (United States)

    Raggi, G; Besley, E; Stace, A J

    2016-09-13

    Density functional theory has been applied in a study of charge transfer between an endohedral calcium atom and the fullerene cage in Ca@C60H4 and [Ca@C60H4](+) isomers. Previous calculations on Ca@C60 have shown that the motion of calcium within a fullerene is accompanied by large changes in electron density on the carbon cage. Based on this observation, it has been proposed that a tethered endohedral fullerene might form the bases of a nanoswitch. Through the addition of hydrogen atoms to one hemisphere of the cage it is shown that, when compared with Ca@C60, asymmetric and significantly reduced energy barriers can be generated with respect to motion of the calcium atom. It is proposed that hydrogen atom addition to a fullerene might offer a route for creating a bi-stable nanoswitch that can be fine-tuned through the selection of an appropriate isomer and number of atoms attached to the cage of an endohedral fullerene.This article is part of the themed issue 'Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene'.

  6. Visualization of a Large Set of Hydrogen Atomic Orbital Contours Using New and Expanded Sets of Parametric Equations

    Science.gov (United States)

    Rhile, Ian J.

    2014-01-01

    Atomic orbitals are a theme throughout the undergraduate chemistry curriculum, and visualizing them has been a theme in this journal. Contour plots as isosurfaces or contour lines in a plane are the most familiar representations of the hydrogen wave functions. In these representations, a surface of a fixed value of the wave function ? is plotted…

  7. Single crystal to single crystal transformation and hydrogen-atom transfer upon oxidation of a cerium coordination compound.

    Science.gov (United States)

    Williams, Ursula J; Mahoney, Brian D; Lewis, Andrew J; DeGregorio, Patrick T; Carroll, Patrick J; Schelter, Eric J

    2013-04-15

    Trivalent and tetravalent cerium compounds of the octamethyltetraazaannulene (H2omtaa) ligand have been synthesized. Electrochemical analysis shows a strong thermodynamic preference for the formal cerium(IV) oxidation state. Oxidation of the cerium(III) congener Ce(Homtaa)(omtaa) occurs by hydrogen-atom transfer that includes a single crystal to single crystal transformation upon exposure to an ambient atmosphere.

  8. Bifurcations in the hydrogen atom in the presence of a circularly polarized microwave field and a static magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Lanchares, V. [Departamento de Matematicas y Computacion, Universidad de La Rioja, 26004 Logrono (Spain); Inarrea, M.; Salas, J.P. [Area de Fisica Aplicada, Universidad de La Rioja, 26004 Logrono (Spain)

    1997-09-01

    In a classical model, the dynamics of the hydrogen atom subjected to a circularly polarized microwave field and a magnetic field is shown to belong to the family of so-called biparametric quadratic Hamiltonians. The energy-level structure is studied in terms of the parametric bifurcations. {copyright} {ital 1997} {ital The American Physical Society}

  9. Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

    Science.gov (United States)

    Clark, Ted M.; Chamberlain, Julia M.

    2014-01-01

    An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

  10. Corrigendum: "Extracting Closed Classical Orbits from Quantum Recurrence Spectra of a Non-Hydrogenic Atom in Parallel Electric and Magnetic Fields"

    Institute of Scientific and Technical Information of China (English)

    WANG De-Hua

    2010-01-01

    @@ In a paper published by us,[1] we studied how to extract the closed orbit of the non-hydrogenic atom in parallel electric and magnetic fields. However, there was another paper published in 1996 by Courtney,[2] which studied the initial conditions of closed classical orbits from quantum spectra of hydrogen atom in magnetic field.

  11. Effectiveness of the statistical potential in the description of fermions in a worm-algorithm path-integral Monte Carlo simulation of 3He atoms placed on a 4He layer adsorbed on graphite.

    Science.gov (United States)

    Ghassib, Humam B; Sakhel, Asaad R; Obeidat, Omar; Al-Oqali, Amer; Sakhel, Roger R

    2012-01-01

    We demonstrate the effectiveness of a statistical potential (SP) in the description of fermions in a worm-algorithm path-integral Monte Carlo simulation of a few 3He atoms floating on a 4He layer adsorbed on graphite. The SP in this work yields successful results, as manifested by the clusterization of 3He, and by the observation that the 3He atoms float on the surface of 4He. We display the positions of the particles in 3D coordinate space, which reveal clusterization of the 3He component. The correlation functions are also presented, which give further evidence for the clusterization.

  12. NMR study of the FH⋯F hydrogen bond. Relation between hydrogen atom position and FH⋯F bond length

    Science.gov (United States)

    Panich, A. M.

    1995-07-01

    1H and 19F NMR study of (NH 4) 3BiBr 6NH 4Br·2NH 4HF 2 shows the bifluoride ion in this compound to be asymmetric with distances r( HF) = 1.042 ± 0.002 and R( FF) = 2.373 ± 0.008 Å. Existing NMR and neutron diffraction data for the FH⋯F hydrogen bond in solids have been studied to find a relation between the position of the hydrogen atom and FH⋯F bond length. Such a relation has been established and explained in the framework of the two-dimensional dynamic model of the hydrogen bond. The dependencies of r(AH) on R(AB) for the OH⋯O and FH⋯F bonds are shown to be similar.

  13. 原子氢推进剂研究进展%Research Progress of Atomic Hydrogen Propellant

    Institute of Scientific and Technical Information of China (English)

    齐琳琳; 孟洪波; 岳广涛

    2013-01-01

      Compared with the usual hydrogen-oxygen engine, the atomic propellant engine can improve specific impulse for hundreds of seconds. In this article, the prospect of launch vehicle with atomic hydrogen propellant was analyzed, the take-off mass and dry weight of atomic propellant launch vehicle were estimated,and an optimal solution of the atomic propellant hydrogen rocket was put forward. Also, the rocket engine performance was estimated in a wide range of mixing ratio, atomic state content of solid hydrogen particles, and content of liquid helium carrier. As a monopropellant, atomic hydrogen propellant can realize a lowest rocket take-off mass when the mixing ratio is zero. Atomic hydrogen propellants may bring a revolutionary leap to launch vehicle, but issue the challenge in cryogenic technology.%  与通常的氢氧发动机相比,采用原子氢推进剂可以使比冲提高几百秒。通过介绍运载火箭采用原子氢推进剂的发展前景、原子氢推进剂火箭的起飞质量和干重,以及原子氢推进剂火箭设计的最佳方案,在比较宽的混合比范围、固氢颗粒中原子态含量范围、液氦载体含量范围估算火箭发动机性能,可以得到混合比为0时,作为单元推进剂的火箭起飞质量最低。原子氢推进剂以其优良的比冲性能给航天运载器带来质的飞跃,但对低温技术提出挑战。

  14. The rules governing hydrogen combustion close to the lower ignition limit in the kinetic region of chain termination

    Science.gov (United States)

    Rubtsov, N. M.; Tsvetkov, G. I.; Chernysh, V. I.

    2009-10-01

    The kinetic scheme of hydrogen combustion near the lower self-ignition limit in the kinetic region can be augmented by the reactions of bimolecular nonlinear termination O + OH → H + O2 and heterogeneous propagation of chains with the participation of adsorbed hydrogen atoms Hs. The literature data on the experimental determination of the probability of hydrogen atom trapping by the surface of quartz were analyzed.

  15. Substrate-adsorbate coupling in CO-adsorbed copper

    CERN Document Server

    Lewis, S P; Lewis, Steven P.; Rappe, Andrew M.

    1996-01-01

    The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of substrate--adsorbate coupling. This coupling is found to have a significant effect on the vibrational modes, particularly the in-plane frustrated translation, which mixes strongly with substrate phonons and broadens into a resonance. The predicted lifetime due to this harmonic decay mechanism is in excellent quantitative agreement with experiment.

  16. Preparation of magnetic metal organic frameworks adsorbent modified with mercapto groups for the extraction and analysis of lead in food samples by flame atomic absorption spectrometry.

    Science.gov (United States)

    Wang, Yang; Chen, Huanhuan; Tang, Jie; Ye, Guiqin; Ge, Huali; Hu, Xiaoya

    2015-08-15

    A novel magnetic metal organic frameworks adsorbent modified with mercapto groups was synthesized and developed for extraction and spectrophotometric determination of trace lead. The adsorbent was characterized by Fourier transforms infrared spectrometer, X-ray diffraction, scanning electron microscopy and vibrating sample magnetometry. The results indicated the adsorbents exhibited high adsorption capacities for lead due to the chelation mechanism between metal cations and mercapto groups. Meanwhile, the lead sorption onto the adsorbents could be easily separated from aqueous solution using a magnetic separation method. Under the optimal conditions, a linear calibration curve in the range from 1 to 20 μg L(-1) was achieved with an enrichment factor of 100. The limits of detection and quantitation for lead were found to be 0.29 and 0.97 μg L(-1), respectively. The developed method was successfully applied to the determination of trace amounts of lead in food samples and certified reference material with satisfactory results.

  17. New experimental results on the interference of the states of the hydrogen atom due to long-range interaction with the metal surface

    NARCIS (Netherlands)

    Kucheryaev, YA; Pal'chikov, VG; Pchelin, YA; Sokolov, YL; Yakovlev, VP

    2005-01-01

    The interference of the 2P state of the hydrogen atom due to unknown long-range interaction with the metal surface (Sokolov effect) has been studied by an atomic interferometer. In contrast to previous experiments, where an atomic beam passed through slits in metal plates, a beam in the presented ex

  18. Significant change of local atomic configurations at surface of reduced activation Eurofer steels induced by hydrogenation treatments

    Science.gov (United States)

    Greculeasa, S. G.; Palade, P.; Schinteie, G.; Kuncser, A.; Stanciu, A.; Lungu, G. A.; Porosnicu, C.; Lungu, C. P.; Kuncser, V.

    2017-04-01

    Reduced-activation steels such as Eurofer alloys are candidates for supporting plasma facing components in tokamak-like nuclear fusion reactors. In order to investigate the impact of hydrogen/deuterium insertion in their crystalline lattice, annealing treatments in hydrogen atmosphere have been applied on Eurofer slabs. The resulting samples have been analyzed with respect to local structure and atomic configuration both before and after successive annealing treatments, by X-ray diffractometry (XRD), scanning electron microscopy and energy dispersive spectroscopy (SEM-EDS), X-ray photoelectron spectroscopy (XPS) and conversion electron Mössbauer spectroscopy (CEMS). The corroborated data point out for a bcc type structure of the non-hydrogenated alloy, with an average alloy composition approaching Fe0.9Cr0.1 along a depth of about 100 nm. EDS elemental maps do not indicate surface inhomogeneities in concentration whereas the Mössbauer spectra prove significant deviations from a homogeneous alloying. The hydrogenation increases the expulsion of the Cr atoms toward the surface layer and decreases their oxidation, with considerable influence on the surface properties of the steel. The hydrogenation treatment is therefore proposed as a potential alternative for a convenient engineering of the surface of different Fe-Cr based alloys.

  19. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

    Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what

  20. Penning ionization electron spectroscopy of hydrogen sulfide by metastable helium and neon atoms.

    Science.gov (United States)

    Falcinelli, Stefano; Candori, Pietro; Bettoni, Marta; Pirani, Fernando; Vecchiocattivi, Franco

    2014-08-21

    The dynamics of the Penning ionization of hydrogen sulfide molecules by collision with helium and metastable neon atoms, occurring in the thermal energy range, has been studied by analyzing the energy spectra of the emitted electrons obtained in our laboratory in a crossed beam experiment. These spectra are compared with the photoelectron spectra measured by using He(I) and Ne(I) photons under the same experimental conditions. In this way we obtained the negative energy shifts for the formation of H2S(+) ions in the first three accessible electronic states by He*(2(3,1)S1,0) and Ne*((3)P2,0) Penning ionization collisions: the 2b1 (X̃(2)B1) fundamental one, the first 5a1 (Ã(2)A1), and the second 2b2 (B̃(2)B2) excited states, respectively. The recorded energy shifts indicate that in the case of He* and Ne*-H2S the autoionization dynamics depends on the features of the collision complex and is mainly driven by an effective global attraction that comes from a balance among several non covalent intermolecular interaction components. This suggests that the Penning ionization should take place, in a specific range of intermolecular distances, as we have already observed in the case of Penning ionization of water molecules [Brunetti, B. G.; Candori, P.; Falcinelli, S.; Pirani, F.; Vecchiocattivi, F. J. Chem. Phys. 2013, 139, 164305-1-164305-8].

  1. Spatial and Kinematical Lopsidedness of Atomic Hydrogen in the Ursa Major Group of Galaxies

    CERN Document Server

    Angiras, R A; Dwarakanath, K S; Verheijen, M A W

    2007-01-01

    We have carried out the harmonic analysis of the atomic hydrogen (HI) surface density maps and the velocity fields for 11 galaxies belonging to the Ursa Major group, over a radial range of 4-6 disc scalelengths in each galaxy. This analysis gives the radial variation of spatial lopsidedness, quantified by the Fourier amplitude A$_1$ of the m=1 component normalised to the average value. The kinematical analysis gives a value for the elongation of the potential to be $\\sim 10 % $. The mean amplitude of spatial lopsidedness is found to be $\\sim 0.14$ in the inner disc, similar to the field galaxies, and is smaller by a factor of $\\sim 2$ compared to the Eridanus group galaxies. It is also shown that the the average value of A$_1$ does not increase with the Hubble type, contrary to what is seen in field galaxies. We argue that the physical origin of lopsidedness in the Ursa Major group of galaxies is tidal interactions, albeit weaker and less frequent than in Eridanus. Thus systematic studies of lopsidedness in g...

  2. A "Missing" Supernova Remnant revealed by the 21-cm Line of Atomic Hydrogen

    CERN Document Server

    Koo, B C; Salter, C J

    2006-01-01

    Although some 20--30,000 supernova remnants (SNRs) are expected to exist in the Milky Way, only about 230 are presently known. This implies that most SNRs are ``missing''. Recently, we proposed that small ($\\simlt 1^\\circ$), faint, high-velocity features seen in large-scale 21-cm line surveys of atomic hydrogen ({\\sc Hi}) in the Galactic plane could be examples of such {\\it missing} old SNRs. Here we report on high-resolution \\schi observations of one such candidate, FVW 190.2+1.1, which is revealed to be a rapidly expanding ($\\sim 80$ \\kms) shell. The parameters of this shell seem only consistent with FVW 190.2+1.1 being the remnant of a SN explosion that occurred in the outermost fringes of the Galaxy some $\\sim 3\\times 10^5$ yr ago. This shell is not seen in any other wave band suggesting that it represents the oldest type of SNR, that which is essentially invisible except via its \\schi line emission. FVW 190.2+1.1 is one of a hundred "forbidden-velocity wings" (FVWs) recently identified in the Galactic pl...

  3. Atomic Hydrogen Gas in Dark-Matter Minihalos and the Compact High Velocity Clouds

    CERN Document Server

    Sternberg, A; Wolfire, M G

    2002-01-01

    We calculate the coupled hydrostatic and ionization structures of pressure-supported gas clouds that are confined by gravitationally dominant dark-matter (DM) mini-halos and by an external bounding pressure provided by a hot medium. We focus on clouds that are photoionized and heated by the present-day background metagalactic field and determine the conditions for the formation of warm (WNM), and multi-phased (CNM/WNM) neutral atomic hydrogen (HI) cores in the DM-dominated clouds. We consider LCDM dark-matter halos, and we compute models for a wide range of halo masses, total cloud gas masses, and external bounding pressures. We present models for the pressure-supported HI structures observed in the Local Group dwarf galaxies Leo A and Sag DIG. We then construct minihalo models for the multi-phased (and low-metallicity) compact high-velocity HI clouds (CHVCs). If the CHVCs are drawn from the same family of halos that successfully reproduce the dwarf galaxy observations, then the CHVCs must be "circumgalactic ...

  4. Superior visible light hydrogen evolution of Janus bilayer junctions via atomic-level charge flow steering.

    Science.gov (United States)

    Li, Jie; Zhan, Guangming; Yu, Ying; Zhang, Lizhi

    2016-05-09

    Although photocatalytic hydrogen evolution (PHE) is ideal for solar-to-fuel conversion, it remains challenging to construct a highly efficient PHE system by steering the charge flow in a precise manner. Here we tackle this challenge by assembling 1T MoS2 monolayers selectively and chemically onto (Bi12O17) end-faces of Bi12O17Cl2 monolayers to craft two-dimensional (2D) Janus (Cl2)-(Bi12O17)-(MoS2) bilayer junctions, a new 2D motif different from van der Waals heterostructure. Electrons and holes from visible light-irradiated Bi12O17Cl2 are directionally separated by the internal electric field to (Bi12O17) and (Cl2) end-faces, respectively. The separated electrons can further migrate to MoS2 via Bi-S bonds formed between (Bi12O17) and MoS2 monolayers. This atomic-level directional charge separation endows the Janus bilayers with ultralong carrier lifetime of 3,446 ns and hence a superior visible-light PHE rate of 33 mmol h(-1) g(-1). Our delineated Janus bilayer junctions on the basis of the oriented assembly of monolayers presents a new design concept to effectively steer the charge flow for PHE.

  5. Rate parameters for the reaction of atomic hydrogen with dimethyl ether and dimethyl sulfide

    Science.gov (United States)

    Lee, J. H.; Machen, R. C.; Nava, D. F.; Stief, L. J.

    1981-03-01

    Absolute rate constants for the reaction of atomic hydrogen with dimethyl ether (DME) and dimethyl sulfide (DMS) were obtained using the flash photolysis-resonance fluorescence technique. Under conditions where secondary reactions are avoided, rate constants for the H+DME reaction over the temperature range 273-426 K are well represented by the Arrhenius expression k1=(4.38±0.59)×10-12 exp(-1956±43/T) cm3 molecule-1 s-1. The corresponding Arrhenius expression for the H+DMS reaction over the temperature range 212-500 K is k2=(1.30±0.43)×10-11exp(-1118±81/T) cm3 molecule-1 s-1. The Arrhenius plot for k2 shows signs of curvature, however, and separate Arrhenius expressions are derived for the data above and below room temperature. These results are discussed and comparisons are made with previous determinations which employed flow discharge and product analysis techniques.

  6. Local atomic structural investigations of precursory phenomenon of the hydrogen release from LiAlD4

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Toyoto [ORNL; Tomiyasu, Dr. Keisuke [Tohoku University, Japan; Ikeda, Kazutaka [High Energy Accelerator Research Organization, KEK; Otomo, Toshiya [ORNL; Feygenson, Mikhail [ORNL; Neuefeind, Joerg C [ORNL; Yamada, Kazuyoshi [Institute for Materials Research, Tohoku University, Sendai, Japan; Orimo, Shin-ichi [Institute for Materials Research, Tohoku University, Sendai, Japan

    2013-01-01

    Local atomic structural investigations of LiAlD4, which is composed of Li+ and [AlD4], at 40 300 K were studied by total neutron scattering combined with pair distribution function (PDF) analysis for understanding of hydrogen release from LiAlD4. The results showed that the Al D pair distribution almost unchanged, while the Li D pair distribution clearly started to broaden and shrink above 200 250 K. The shrinking of the Li D pair distribution might lead to the local generation of LiD, which was speculated as the precursory phenomenon for the hydrogen release from LiAlD4.

  7. Stability of Titanium Nitride and Titanium Carbide When Exposed to Hydrogen Atoms from 298 to 1950 K

    Science.gov (United States)

    Philipp, Warren H.

    1961-01-01

    Titanium nitride and titanium carbide deposited on tungsten wires were exposed to hydrogen atoms (10(exp -4) atm pressure) produced by the action of microwave radiation on molecular hydrogen. The results of these experiments in the temperature range 298 to 1950 K indicate that no appreciable reaction takes place between atomic hydrogen and TiN or TiC. The formation of reaction products (NH3, CH4, C2H2) should be favored at lower temperatures. However, because of the high catalytic activity of Ti for H atom recombination, the rate of such reactions with H atoms is controlled by the rate of evaporation of Ti from the surface, this rate being low at temperatures below 1200 K. In order to interpret the stability of TiN and TiC in H atoms more fully, the stability of TiN and TiC in vacuum and H2 gas was also studied. The thermodynamic computations conform in order of magnitude to the experimentally found rates of decomposition of TiN and TiC in vacuum and are also consistent with the fact that no appreciable reaction is found with these compounds in molecular H2 at a pressure of 10(exp -3) atmosphere in the temperature range 2980 to 2060 K. When TiN or TiC was heated in atomic H or molecular H2, no reaction products other than those obtained from the simple decomposition of the nitride and carbide were observed. The gaseous products were analyzed in a mass spectrometer.

  8. Facile Isolation of Adsorbent-Free Long and Highly-Pure Chirality-Selected Semiconducting Single-Walled Carbon Nanotubes Using A Hydrogen-bonding Supramolecular Polymer

    Science.gov (United States)

    Toshimitsu, Fumiyuki; Nakashima, Naotoshi

    2015-12-01

    The ideal form of semiconducting-single-walled carbon nanotubes (sem-SWNTs) for science and technology is long, defect-free, chirality pure and chemically pure isolated narrow diameter tubes. While various techniques to solubilize and purify sem-SWNTs have been developed, many of them targeted only the chiral- or chemically-purity while sacrificing the sem-SWNT intrinsic structural identities by applying strong ultra-sonication and/or chemical modifications. Toward the ultimate purification of the sem-SWNTs, here we report a mild-conditioned extraction of the sem-SWNTs using removable supramolecular hydrogen-bonding polymers (HBPs) that are composed of dicarboxylic- or diaminopyridyl-fluorenes with ~70%-(8,6)SWNT selective extraction. Replacing conventional strong sonication techniques by a simple shaking using HPBs was found to provide long sem-SWNTs (>2.0 μm) with a very high D/G ratio, which was determined by atomic force microscopy observations. The HBPs were readily removed from the nanotube surfaces by an outer stimulus, such as a change in the solvent polarities, to provide chemically pure (8,6)-enriched sem-SWNTs. We also describe molecular mechanics calculations to propose possible structures for the HBP-wrapped sem-SWNTs, furthermore, the mechanism of the chiral selectivity for the sorted sem-SWNTs is well explained by the relationship between the molecular surface area and mass of the HBP/SWNT composites.

  9. Toroidal configuration of the orbit of the electron of the hydrogen atom under strong external magnetic fields

    OpenAIRE

    Aringazin, A. K.

    2002-01-01

    In this paper we overview some results on the hydrogen atom in external static uniform magnetic fields. We focus on the case of very strong magnetic field, B>>B_0=2.3x10^9 Gauss, use various approximate models and, particularly, in the adiabatic approximation have calculated exactly the integral defining the effective potential. This potential appears to be finite at z=0. Our consideration of the problem of highly magnetized atoms and molecules is motivated by the recently developed MagneGas ...

  10. The closed-orbit and the photoabsorption spectra of the Rydberg hydrogen atom between two parallel metallic surfaces

    Institute of Scientific and Technical Information of China (English)

    Wang De-Hua

    2007-01-01

    Using the closed orbit theory,we study the classical motion and calculate the photoabsorption spectra of Rydberg hydrogen atom between two parallel metallic surfaces.The results show that the metallic surfaces have a significant effect on the photoabsorption process.When the distances between the hydrogen atom and the two metallic surfaces are close to a critical value dc,the number of the closed orbits is the greatest.When the distance larger or smaller than dc,the number of the closed orbits decreases and the absorption spectra are shown to exhibit a damping oscillation.This work is an interesting new application of closed-orbit theory and is of potential experimental interest.

  11. Elastic, charge transfer, and related transport cross sections for proton impact of atomic hydrogen for astrophysical and laboratory plasma modeling

    Science.gov (United States)

    Schultz, D. R.; Ovchinnikov, S. Yu; Stancil, P. C.; Zaman, T.

    2016-04-01

    Updating and extending previous work (Krstić and Schultz 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3458 and other references) comprehensive calculations were performed for elastic scattering and charge transfer in proton—atomic hydrogen collisions. The results, obtained for 1301 collision energies in the center-of-mass energy range of 10-4-104 eV, are provided for integral and differential cross sections relevant to transport modeling in astrophysical and other plasma environments, and are made available through a website. Use of the data is demonstrated through a Monte Carlo transport simulation of solar wind proton propagation through atomic hydrogen gas representing a simple model of the solar wind interaction with heliospheric neutrals.

  12. Resonant charge transfer of hydrogen Rydberg atoms incident at a Cu(100) projected band-gap surface

    CERN Document Server

    Gibbard, J A; Kohlhoff, M; Rennick, C J; So, E; Ford, M; Softley, T P

    2015-01-01

    The charge transfer (ionization) of hydrogen Rydberg atoms (principal quantum number $n=25-34$) incident at a Cu(100) surface is investigated. Unlike fully metallic surfaces, where the Rydberg electron energy is degenerate with the conduction band of the metal, the Cu(100) surface has a projected bandgap at these energies, and only discrete image states are available through which charge transfer can take place. Resonant enhancement of charge transfer is observed at hydrogen principal quantum numbers for which the Rydberg energy matches the energy of one of the image states. The integrated surface ionization signals show clear periodicity as the energies of states with increasing $n$ come in and out of resonance with the image states. The velocity dependence of the surface ionization dynamics is also investigated. Decreased velocity of the incident H atom leads to a greater mean distance of ionization and a lower field required to extract the ion. The surface-ionization profiles (signal versus applied field) ...

  13. Hydrogen atom in a quantum plasma environment under the influence of Aharonov-Bohm flux and electric and magnetic fields

    CERN Document Server

    Falaye, Babatunde James; Silva-Ortigoza, Ramón; Dong, Shi-Hai

    2016-01-01

    This study presents the confinement influences of Aharonov-Bohm-flux (AB-flux), electric and magnetic fields directed along $z$-axis and encircled by quantum plasmas, on the hydrogen atom. The all-inclusive effects result to a strongly attractive system while the localizations of quantum levels change and the eigenvalues decrease. We find that, the combined effect of the fields is stronger than solitary effect and consequently, there is a substantial shift in the bound state energy of the system. We also find that to perpetuate a low-energy medium for hydrogen atom in quantum plasmas, strong electric field and weak magnetic field are required, where AB-flux field can be used as a regulator. The application of perturbation technique utilized in this paper is not restricted to plasma physics, it can also be applied in molecular physics.

  14. Temperature-dependent kinetics of charge transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4.

    Science.gov (United States)

    Melko, Joshua J; Ard, Shaun G; Johnson, Ryan S; Shuman, Nicholas S; Guo, Hua; Viggiano, Albert A

    2014-09-18

    We have determined the rate constants and branching ratios for the reactions of CO(+) with CH4 and CD4 in a variable-temperature selected ion flow tube. We find that the rate constants are collisional for all temperatures measured (193-700 K for CH4 and 193-500 K for CD4). For the CH4 reaction, three product channels are identified, which include charge transfer (CH4(+) + CO), H-atom transfer (HCO(+) + CH3), and H-atom expulsion (CH3CO(+) + H). H-atom transfer is slightly preferred to charge transfer at low temperature, with the charge-transfer product increasing in contribution as the temperature is increased (H-atom expulsion is a minor product for all temperatures). Analogous products are identified for the CD4 reaction. Density functional calculations on the CO(+) + CH4 reaction were also conducted, revealing that the relative temperature dependences of the charge-transfer and H-atom transfer pathways are consistent with an initial charge transfer followed by proton transfer.

  15. X-Ray photoelectron spectroscopic investigation of phenosafranine adsorbed onto micro and mesoporous materials

    Indian Academy of Sciences (India)

    S Easwaramoorthi; K Ananthanarayanan; B Sreedhar; P Natarajan

    2009-09-01

    The phenosafranine adsorbed onto the micro and mesoporous materials prepared by ion exchange method and interaction of the dye with host materials were studied by X-ray photoelectron spectroscopy to elucidate the influence of the host matrix on the binding energy of N 1s orbital. Core level N 1s X-ray photoelectron spectroscopy reveals the interaction between the dye and the solid surface through the hydrogen bonding between the hydrogen atoms of primary amino groups in dye molecule and the oxygen atom of surface hydroxyl groups. The strength of the hydrogen bonding depends on the nature of the solid surface. In the dye adsorbed onto the micro and mesoporous materials the interaction between adsorbed phenosafranine and the surfaces of the porous materials are found to modify the optical spectra and the excited state dynamics of the confined phenosafranine molecules. The change in photophysical properties of phenosafranine adsorbed on to the host materials on dehydration at elevated temperatures is attributed to the modification of host surface during dehydration process.

  16. Measuring laser carrier-envelope phase effects in the noble gases with an atomic hydrogen calibration standard

    CERN Document Server

    Khurmi, Champak; U, Satya Sainadh; Ivanov, I A; Kheifets, A S; Tong, X M; Litvinyuk, I V; Sang, R T; Kielpinski, D

    2016-01-01

    We present accurate measurements of carrier-envelope phase effects on ionisation of the noble gases with few-cycle laser pulses. The experimental apparatus is calibrated by using atomic hydrogen data to remove any systematic offsets and thereby obtain accurate CEP data on other generally used noble gases such as Ar, Kr and Xe. Experimental results for H are well supported by exact TDSE theoretical simulations however significant differences are observed in case of noble gases.

  17. Lamb Shift of n = 1 and n = 2 States of Hydrogen-like Atoms, 1 ≤ Z ≤ 110

    Energy Technology Data Exchange (ETDEWEB)

    Yerokhin, V. A. [Center for Advanced Studies, Peter the Great St. Petersburg Polytechnic University, Polytekhnicheskaya 29, St. Petersburg 195251 (Russian Federation); Shabaev, V. M. [Department of Physics, St. Petersburg State University, Ulianovskaya 1, Petrodvorets, St. Petersburg 198504 (Russian Federation)

    2015-09-15

    Theoretical energy levels of the n = 1 and n = 2 states of hydrogen-like atoms with the nuclear charge numbers 1 ≤ Z ≤ 110 are tabulated. The tabulation is based on ab initio quantum electrodynamics calculations performed to all orders in the nuclear binding strength parameter Zα, where α is the fine structure constant. Theoretical errors due to various effects are critically examined and estimated.

  18. Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach

    Directory of Open Access Journals (Sweden)

    B. Maiti

    2002-04-01

    Full Text Available Abstract: Dynamical behavior of chemical reactivity indices like electronegativity, hardness, polarizability, electrophilicity and nucleophilicity indices is studied within a quantum fluid density functional framework for the interactions of a hydrogen atom in its ground electronic state (n = 1 and an excited electronic state (n = 20 with monochromatic and bichromatic laser pulses. Time dependent analogues of various electronic structure principles like the principles of electronegativity equalization, maximum hardness, minimum polarizability and maximum entropy have been found to be operative. Insights into the variation of intensities of the generated higher order harmonics on the color of the external laser field are obtained. The quantum signature of chaos in hydrogen atom has been studied using a quantum theory of motion and quantum fluid dynamics. A hydrogen atom in the electronic ground state (n = 1 and in an excited electronic state ( n = 20 behaves differently when placed in external oscillating monochromatic and bichromatic electric fields. Temporal evolutions of Shannon entropy, quantum Lyapunov exponent and Kolmogorov – Sinai entropy defined in terms of the distance between two initially close Bohmian trajectories for these two cases show marked differences. It appears that a larger uncertainty product and a smaller hardness value signal a chaotic behavior.

  19. Novel atmospheric pressure plasma device releasing atomic hydrogen: reduction of microbial-contaminants and OH radicals in the air

    Science.gov (United States)

    Nojima, Hideo; Park, Rae-Eun; Kwon, Jun-Hyoun; Suh, Inseon; Jeon, Junsang; Ha, Eunju; On, Hyeon-Ki; Kim, Hye-Ryung; Choi, Kyoung Hui; Lee, Kwang-Hee; Seong, Baik-Lin; Jung, Hoon; Kang, Shin Jung; Namba, Shinichi; Takiyama, Ken

    2007-01-01

    A novel atmospheric pressure plasma device releasing atomic hydrogen has been developed. This device has specific properties such as (1) deactivation of airborne microbial-contaminants, (2) neutralization of indoor OH radicals and (3) being harmless to the human body. It consists of a ceramic plate as a positive ion generation electrode and a needle-shaped electrode as an electron emission electrode. Release of atomic hydrogen from the device has been investigated by the spectroscopic method. Optical emission of atomic hydrogen probably due to recombination of positive ions, H+(H2O)n, generated from the ceramic plate electrode and electrons emitted from the needle-shaped electrode have been clearly observed in the He gas (including water vapour) environment. The efficacy of the device to reduce airborne concentrations of influenza virus, bacteria, mould fungi and allergens has been evaluated. 99.6% of airborne influenza virus has been deactivated with the operation of the device compared with the control test in a 1 m3 chamber after 60 min. The neutralization of the OH radical has been investigated by spectroscopic and biological methods. A remarkable reduction of the OH radical in the air by operation of the device has been observed by laser-induced fluorescence spectroscopy. The cell protection effects of the device against OH radicals in the air have been observed. Furthermore, the side effects have been checked by animal experiments. The harmlessness of the device has been confirmed.

  20. Single and double hydrogen atom migrations in substituted alkyl benzoates: a study on the substituent effect using MIKE spectrometry

    Science.gov (United States)

    Tobita, Seiji; Tajima, Susumu; Ishihara, Yasuko; Kojima, Masahiro; Shigihara, Atsushi

    1994-03-01

    The substituent effect on the single and double hydrogen atom migrations is ionized ortho-, meta-, and para-substituted isobutyl (XC6H4COOC4H9) and isopropyl (XC6H4COOC3H7) benzoates is investigated by mass-analyzed ion kinetic energy spectrometry. The observed product ion ratios [XC6H4COOH]+/[XC6H4COOH2]+ show a general tendency: the compounds with an electron-donating substituent favour the formation of [XC6H4COOH]+ by single hydrogen atom migration (McLafferty rearrangement), while those with an electron-withdrawing substituent produce preferentially [XC6H4COOH2]+ through double hydrogen atom migration (McLaffery + 1 rearrangement). The thermochemical considerations combined with MO calculations show that the substituent effects observed are rationalized by the effects of substituent on the ionization energy (IE) and proton affinity (PA) of XC6H4COOH, i.e. the product ratios are determined by the difference of the product thermochemical stabilities which can be evaluated as IE(XC6H4COOH) + PA(XC6H4COOH).

  1. Theoretical investigation of hydrogen bonding between water and platinum(II): an atom in molecule (AIM) study

    Science.gov (United States)

    Li, Yan; Zhang, Guiqiu; Chen, Dezhan

    2012-02-01

    Recently, Rizzato et al. [Angew. Chem. Int. Ed. 49, 7440 (2010)] [1] reported a hydrogen-bonding-like interaction between a water molecule and a d8 metal ion (PtII) based on neutron diffraction, and provided the first crystallographic evidence for this interaction. We studied the hydrogen bonding of the O-H ... Pt interaction theoretically using atoms in molecule (AIM) and natural bond orbital analysis (NBO) in the crystallographic geometries. The method used density functional theory (DFT) with the hybrid B3LYP function. For platinum atoms, we used the Los Alamos National Laboratory 2-Double-Zeta (LANL2DZ) basis set, and for the other atoms we used 6-311++G(d,p) basis sets. Criteria based on a topological analysis of the electron density were used in order to characterize the nature of interactions in the complexes. The main purpose of the present work is to provide an answer to the following questions: Why can a filled d orbital of square-planar d8 metal ions such as platinum(II) also act as hydrogen-bond acceptors? Can a study based on the electron charge density answer this question? A good correlation between the density at the intermolecular bond critical point and the energy interaction was found. The interaction is mainly closed-shell and there is some charge transfer in this system.

  2. Stimulated Raman scattering of an ultrashort XUV radiation pulse by a hydrogen atom

    Science.gov (United States)

    Dondera, Mihai; Florescu, Viorica; Bachau, Henri

    2017-02-01

    We consider the hydrogen atom H (1 s ) exposed to an ultrashort laser pulse with a central frequency ω0 ranging from several hundreds of eV to 1.5 keV (≈55 a.u.) and a peak intensity of 3.51 ×1016W /cm2 . We study the excitation of the atom by stimulated Raman scattering, a process involving pairs of frequencies (ω1,ω2 ). These frequencies are non-negligible components of the pulse Fourier transform and they satisfy the condition Eg+ℏ ω1=Eb+ℏ ω2,Eg and Eb≡En being the ground-state and the excited-state energy, respectively. The numerical results obtained by integrating the time-dependent Schrödinger equation (TDSE) are compared with calculations in lowest order perturbation theory (LOPT). In LOPT we consider, in the second order of PT, the contribution of the term A .P in the dipole approximation and, in first order of PT, the expression of A2 taken for first-order retardation effects. (A denotes the vector potential of the field and P is the momentum operator.) We focus on the Raman excitation of bound states with principal quantum numbers n up to n =13 . The evaluation in perturbation theory of the A .P contribution to 1 s -n s and 1 s -n d transition probabilities uses analytic expressions of the corresponding Kramers-Heisenberg matrix elements. At fixed pulse duration τ =6 π a.u. (≈0.48 fs), we find that the retardation effects play an important role at high frequencies: they progressively diminish as the frequency decreases until the contribution of A .P dominates over the A2 contribution for ω0 values of a few a.u. We also study the dependence of the Raman process on the pulse duration for several values of ω0. In the case ω0=13 a .u .(≈354 eV ) where dipole and nondipole contributions are of the same order of magnitude, we present the Raman excitation probability as a function of the pulse duration for excited n s ,n p , and n d states.

  3. Hydrogen-atom transfer reactions from ortho-alkoxy-substituted phenols: an experimental approach.

    Science.gov (United States)

    Amorati, Riccardo; Menichetti, Stefano; Mileo, Elisabetta; Pedulli, Gian Franco; Viglianisi, Caterina

    2009-01-01

    The role of intramolecular hydrogen bonding (HB) on the bond-dissociation enthalpy (BDE) of the phenolic O-H and on the kinetics of H-atom transfer to peroxyl radicals (k(inh)) of several 2-alkoxyphenols was experimentally quantified by the EPR equilibration technique and by inhibited autoxidation studies. These compounds can be regarded as useful models for studying the H-atom abstraction from 2-OR phenols, such as many lignans, reduced coenzyme Q and curcumin. The effects of the various substituents on the BDE(O-H) of 2-methoxy, 2-methoxy-4-methyl, 2,4-dimethoxyphenols versus phenol were measured in benzene solution as -1.8; -3.7; -5.4 kcal mol(-1), respectively. In the case of polymethoxyphenols, significant deviations from the BDE(O-H) values predicted by the additive effects of the substituents were found. The logarithms of the k(inh) constants in cumene were inversely related to the BDE(O-H) values, obeying a linear Evans-Polanyi plot with the same slope of other substituted phenols and a y-axis intercept slightly smaller than that of 2,6-dimethyl phenols. In the cases of phenols having the 2-OR substituent included in a five-membered condensed ring (i.e, compounds 9-11), both conformational isomers in which the OH group points toward or away from the oxygen in position 2 were detected by FTIR spectroscopy and the intramolecular HB strength was thus estimated. The contribution to the BDE(O-H) of the ortho-OR substituent in 9, corrected for intramolecular HB formation, was calculated as -5.6 kcal mol(-1). The similar behaviour of cyclic and non-cyclic ortho-alkoxy derivatives clearly showed that the preferred conformation of the OMe group in ortho-methoxyphenoxyl radicals is that in which the methyl group points away from the phenoxyl oxygen, in contrast to the geometries predicted by DFT calculations.

  4. Thermodynamics of various F420 coenzyme models as sources of electrons, hydride ions, hydrogen atoms and protons in acetonitrile.

    Science.gov (United States)

    Xia, Ke; Shen, Guang-Bin; Zhu, Xiao-Qing

    2015-06-14

    32 F420 coenzyme models with alkylation of the three different N atoms (N1, N3 and N10) in the core structure (XFH(-)) were designed and synthesized and the thermodynamic driving forces (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the 32 XFH(-) releasing hydride ions, hydrogen atoms and electrons, the thermodynamic driving forces of the 32 XFH˙ releasing protons and hydrogen atoms and the thermodynamic driving forces of XF(-)˙ releasing electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The effects of the methyl group at N1, N3 and N10 and a negative charge on N1 and N10 atoms on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were examined; the results show that seating arrangements of the methyl group and the negative charge have remarkably different effects on the thermodynamic properties of the F420 coenzyme models and their related reaction intermediates. The effects of the substituents at C7 and C8 on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were also examined; the results show that the substituents at C7 and C8 have good Hammett linear free energy relationships with the six thermodynamic parameters. Meanwhile, a reasonable determination of possible reactions between members of the F420 family and NADH family in vivo was given according to a thermodynamic analysis platform constructed using the elementary step thermodynamic parameter of F420 coenzyme model 2FH(-) and NADH model MNAH releasing hydride ions in acetonitrile. The information disclosed in this work can not only fill a gap in the chemical thermodynamics of F420 coenzyme models as a class of very important organic sources of electrons, hydride ions, hydrogen atoms and protons, but also strongly promote the fast development of the chemistry and applications of F420 coenzyme.

  5. Hydrogen atom abstraction from hydrocarbons by a copper(III)-hydroxide complex.

    Science.gov (United States)

    Dhar, Debanjan; Tolman, William B

    2015-01-28

    With the aim of understanding the basis for the high rate of hydrogen atom abstraction (HAT) from dihydroanthracene (DHA) by the complex LCuOH (1; L = N,N'-bis(2,6-diisopropylphenyl)-2,6-pyridinedicarboxamide), the bond dissociation enthalpy of the reaction product LCu(H2O) (2) was determined through measurement of its pK(a) and E(1/2) in THF solution. In so doing, an equilibrium between 2 and LCu(THF) was characterized by UV-vis and EPR spectroscopy and cyclic voltammetry (CV). A high pK(a) of 18.8 ± 1.8 and a low E(1/2) of -0.074 V vs Fc/Fc(+) in THF combined to yield an O-H BDE for 2 of 90 ± 3 kcal mol(-1) that is large relative to values for most transition metal oxo/hydroxo complexes. By taking advantage of the increased stability of 1 observed in 1,2-difluorobenzene (DFB) solvent, the kinetics of the reactions of 1 with a range of substrates with varying BDE values for their C-H bonds were measured. The oxidizing power of 1 was revealed through the accelerated decay of 1 in the presence of the substrates, including THF (BDE = 92 kcal mol(-1)) and cyclohexane (BDE = 99 kcal mol(-1)). CV experiments in THF solvent showed that 1 reacted with THF via rate-determining attack at the THF C-H(D) bonds with a kinetic isotope effect of 10.2. Analysis of the kinetic and thermodynamic data provides new insights into the basis for the high reactivity of 1 and the possible involvement of species like 1 in oxidation catalysis.

  6. ESR study of atomic hydrogen and tritium in solid T$_{2}$ and T$_{2}$:H$_{2}$ matrices below 1K

    CERN Document Server

    Sheludiakov, S; Järvinen, J; Vainio, O; Lehtonen, L; Zvezdov, D; Vasiliev, S; Lee, D M; Khmelenko, V V

    2016-01-01

    We report on the first ESR study of atomic hydrogen and tritium stabilized in a solid T$_{2}$ and T$_{2}$:H$_{2}$ matrices down to 70$\\,$mK. The concentrations of T atoms in pure T$_{2}$ approached $2\\times10^{20}$cm$^{-3}$ and record-high concentrations of H atoms $\\sim1\\times10^{20}$cm$^{-3}$ were reached in T$_{2}$:H$_{2}$ solid mixtures where a fraction of T atoms became converted into H due to the isotopic exchange reaction T+H$_2\\rightarrow$TH+H. The maximum concentrations of unpaired T and H atoms was limited by their recombination which becomes enforced by efficient atomic diffusion due to a presence of a large number of vacancies and phonons generated in the matrices by $\\beta$-particles. Recombination also appeared in an explosive manner both being stimulated and spontaneously in thick films where sample cooling was insufficient. We suggest that the main mechanism for H and T migration is physical diffusion related to tunneling or hopping to vacant sites in contrast to isotopic chemical reactions wh...

  7. Magnetic resonance studies of atomic hydrogen at zero field and low temperature. Recombination and binding on liquid helium

    Energy Technology Data Exchange (ETDEWEB)

    Jochemsen, R.; Morrow, M.; Berlinsky, A.J.; Hardy, W.N. (British Columbia Univ., Vancouver (Canada). Dept. of Physics)

    1982-07-01

    Magnetic resonance studies at zero field are reported for atomic hydrogen gas confined in a closed glass bulb with helium-coated walls for T<1 K in a dilution refrigerator. Low-energy r.f. discharge pulses have been used to produce H atoms at temperatures as low as T=0.06 K. The atom density nsub(H) (10/sup 9/..H/sub 2/+wall. From the temperature dependence of the rate constant K we have determined the binding energy of H on liquid /sup 4/He and /sup 3/He, and also the cross section for recombination on the surface.

  8. Inner hydrogen atom transfer in benzo-fused low symmetrical metal-free tetraazaporphyrin and phthalocyanine analogues: density functional theory studies.

    Science.gov (United States)

    Qi, Dongdong; Zhang, Yuexing; Cai, Xue; Jiang, Jianzhuang; Bai, Ming

    2009-02-01

    Density functional theory (DFT) calculations were carried out to study the inner hydrogen atom transfer in low symmetrical metal-free tetrapyrrole analogues ranging from tetraazaporphyrin H(2)TAP (A(0)B(0)C(0)D(0)) to naphthalocyanine H(2)Nc (A(2)B(2)C(2)D(2)) via phthalocyanine H(2)Pc (A(1)B(1)C(1)D(1)). All the transition paths of sixteen different compounds (A(0)B(0)C(0)D(0)-A(2)B(2)C(2)D(2) and A(0)B(0)C(m)D(n), m rings onto the TAP skeleton have significant effect on the potential energy barrier of the inner hydrogen atom transfer. Introducing fused benzene rings onto the hydrogen-releasing pyrrole rings can increase the transitivity of inner hydrogen atom and thus lower the transfer barrier of this inner hydrogen atom while fusing benzene rings onto the hydrogen-accepting pyrrole rings will increase the hydrogen transfer barrier to this pyrrole ring. The transient cis-isomer intermediate with hydrogen atoms joined to the two adjacent pyrrole rings with less fused benzene rings is much stable than the others. It is also found that the benzene rings fused directly onto pyrrole rings have more effect on the inner hydrogen atom transfer than the outer benzene rings fused onto the periphery of isoindole rings. The present work, representing the first effort towards systematically understanding the effect of ring enlargement through asymmetrical peripheral fusion of benzene ring(s) onto the TAP skeleton on the inner hydrogen transfer of tetrapyrrole derivatives, will be helpful in clarifying the N-H tautomerization phenomenon and detecting the cis-porphyrin isomer in bio-systems.

  9. Hydrogen in diffuse molecular clouds in the Milky Way. Atomic column densities and molecular fraction along prominent lines of sight

    Science.gov (United States)

    Winkel, B.; Wiesemeyer, H.; Menten, K. M.; Sato, M.; Brunthaler, A.; Wyrowski, F.; Neufeld, D.; Gerin, M.; Indriolo, N.

    2017-03-01

    Context. Recent submillimeter and far-infrared wavelength observations of absorption in the rotational ground-state lines of various simple molecules against distant Galactic continuum sources have opened the possibility of studying the chemistry of diffuse molecular clouds throughout the Milky Way. In order to calculate abundances, the column densities of molecular and atomic hydrogen, H i, must be known. Aims: We aim at determining the atomic hydrogen column densities for diffuse clouds located on the sight lines toward a sample of prominent high-mass star-forming regions that were intensely studied with the HIFI instrument onboard Herschel. Methods: Based on Jansky Very Large Array data, we employ the 21 cm H i absorption-line technique to construct profiles of the H i opacity versus radial velocity toward our target sources. These profiles are combined with lower resolution archival data of extended H i emission to calculate the H i column densities of the individual clouds along the sight lines. We employ Bayesian inference to estimate the uncertainties of the derived quantities. Results: Our study delivers reliable estimates of the atomic hydrogen column density for a large number of diffuse molecular clouds at various Galactocentric distances. Together with column densities of molecular hydrogen derived from its surrogates observed with HIFI, the measurements can be used to characterize the clouds and investigate the dependence of their chemistry on the molecular fraction, for example. The data sets are available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/600/A2

  10. Modelling Hydrogen Reduction and Hydrodeoxygenation of Oxygenates

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Y.; Xu, Q.; Cheah, S.

    2013-01-01

    Based on Density Functional Theory (DFT) simulations, we have studied the reduction of nickel oxide and biomass derived oxygenates (catechol, guaiacol, etc.) in hydrogen. Both the kinetic barrier and thermodynamic favorability are calculated with respect to the modeled reaction pathways. In early-stage reduction of the NiO(100) surface by hydrogen, the pull-off of the surface oxygen atom and simultaneous activation of the nearby Ni atoms coordinately dissociate the hydrogen molecules so that a water molecule can be formed, leaving an oxygen vacancy on the surface. In hydrogen reaction with oxygenates catalyzed by transition metals, hydrogenation of the aromatic carbon ring normally dominates. However, selective deoxygenation is of particular interest for practical application such as biofuel conversion. Our modeling shows that doping of the transition metal catalysts can change the orientation of oxygenates adsorbed on metal surfaces. The correlation between the selectivity of reaction and the orientation of adsorption are discussed.

  11. High-energy tail of the linear momentum distribution in the ground state of hydrogen atoms or hydrogen-like ions

    Energy Technology Data Exchange (ETDEWEB)

    Oks, E. [Physics Department, Auburn University, Auburn, AL (United States)

    2001-06-14

    A long-standing dispute concerning the high-energy tail of the linear momentum distribution (HTMD) in the ground state of hydrogen atoms/hydrogen-like ions (GSHA) has been unresolved up to now. A possible resolution of the above dispute might be connected to the problem of the role of singular solutions of quantal equations, which is a fundamental problem in its own right. The paradigm is that, even allowing for finite nuclear sizes, singular solutions of the Dirac equation for the Coulomb problem should be rejected for nuclear charges Z<1/{alpha}{approx}137. In this paper we break this paradigm. First, we derive a general condition for matching a regular interior solution with a singular exterior solution of the Dirac equation for arbitrary interior and exterior potentials. Then we find explicit forms of several classes of potentials that allow such a match. Finally, we show that, as an outcome, the HTMD for the GSHA acquires terms falling off much slower than the 1/p{sup 6}-law prescribed by the previously adopted quantal result. Our results open up a unique way to test intimate details of the nuclear structure by performing atomic (rather than nuclear) experiments and calculations. (author)

  12. Collisions of electrons with hydrogen atoms I. Package outline and high energy code

    Science.gov (United States)

    Benda, Jakub; Houfek, Karel

    2014-11-01

    Being motivated by the applied researchers’ persisting need for accurate scattering data for the collisions of electrons with hydrogen atoms, we developed a computer package-Hex-that is designed to provide trustworthy results for all basic discrete and continuous processes within non-relativistic framework. The package consists of several computational modules that implement different methods, valid for specific energy regimes. Results of the modules are kept in a common database in the unified form of low-level scattering data (partial-wave T-matrices) and accessed by an interface program which is able to produce various derived quantities like e.g. differential and integral cross sections. This article is the first one of a series of articles that are concerned with the implementation and testing of the modules. Here we give an overview of their structure and present (a) the command-line interface program hex-db that can be also easily compiled into a derived code or used as a backend for a web-page form and (b) simple illustrative module specialized for high energies, hex-dwba, that implements distorted and plane wave Born approximation. Catalogue identifier: AETH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AETH_v1_0.html Program obtainable from: CPC Program library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data etc.: 30367 No. of bytes in distributed program, including test data etc.: 232032 Distribution format: tar.gz Programming language: C++11 Operating system: Any system with a C++11 compiler (e.g. GCC 4.8.1; tested on OpenSUSE 13.1 and Windows 8). RAM: Test run 3 MiB. CPC Library Classification: 2.4 Electron scattering External libraries:GSL [49], FFTW3[52], SQLite3 [46]. All of the libraries are open-source and maintained. Nature of problem: Extraction of derived (observable) quantities from partial

  13. Electrical and mechanical controlling of the kinetic and magnetic properties of hydrogen atoms on free-standing silicene

    Science.gov (United States)

    Podsiadły-Paszkowska, Agata; Krawiec, Mariusz

    2016-07-01

    Effects of strain, charge doping and external electric field on kinetic and magnetic properties of hydrogen atoms on a free-standing silicene layer are investigated by first-principles density functional theory. It was found that the charge doping and strain are the most effective ways of changing the hydrogen-silicene binding energy, but they can only raise its value. The perpendicular external electric field can also lower it albeit in a narrower range. The strain has also the strongest impact on diffusion processes, and the diffusion barrier can be modified up to 50% of its unstrained value. The adsorption of hydrogen atoms results in a locally antiferromagnetic ground state with the effective exchange constant of approximately 1 eV. The system can easily be driven into a nonmagnetic phase by the charge doping and strain. The obtained results are very promising in view of the silicene functionalization and potential applications of silicene in fields of modern nanoelectronics and spintronics.

  14. Synthesis of SnO{sub 2} hollow microspheres from ultrasonic atomization and their role in hydrogen sensing

    Energy Technology Data Exchange (ETDEWEB)

    Patil, L.A., E-mail: plalchand_phy_aml@yahoo.co.in [Nanomaterials Research Lab., Department of Physics, Pratap College, Amalner 425401, Maharashtra (India); Shinde, M.D.; Bari, A.R.; Deo, V.V. [Nanomaterials Research Lab., Department of Physics, Pratap College, Amalner 425401, Maharashtra (India)

    2011-04-25

    Nanostructured SnO{sub 2} hollow microspheres were synthesized using ultrasonic atomization technique. It is interesting that hollow microspheres could be prepared from ultrasonic atomization technique without any aid of template and surfactant. X-ray powder diffraction (XRD) confirmed the material to be SnO{sub 2} having tetragonal structure. Average crystallite size calculated from X-ray diffractogram using Scherer's equation was found to be 8.45 nm. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were used to study the microscopic study of fine powder particles. Powder consists of hollow microspheres of average diameter of 0.58 {mu}m as well as nanoparticles of average diameter of 6 nm. The sensors fabricated from such powder show high hydrogen (1000 ppm) response (S = 2379) under the optimized experimental conditions. Sensor performance merits, such as, high hydrogen response, high hydrogen selectivity, short response time (2 s) and quick recovery time (15 s) may be due to both nanocrystallites and hollow microspheres associated in SnO{sub 2} sensing material. The dramatic change in gas response was explained by the rapid diffusion of the target gas through the nano-porous structure of SnO{sub 2} hollow microspheres.

  15. 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 th...

  16. Neighboring Hetero-Atom Assistance of Sacrificial Amines to Hydrogen Evolution Using Pt-Loaded TiO2-Photocatalyst

    Directory of Open Access Journals (Sweden)

    Masahide Yasuda

    2014-05-01

    Full Text Available Photocatalytic H2 evolution was examined using Pt-loaded TiO2-photocatalyst in the presence of amines as sacrificial agents. In the case of amines with all of the carbon attached to the hetero-atom such as 2-aminoethanol, 1,2-diamonoethane, 2-amino-1,3-propanediol, and 3-amino-1,2-propanediol, they were completely decomposed into CO2 and water to quantitatively evolve H2. On the other hand, the amines with both hetero-atoms and one methyl group at the β-positions (neighboring carbons of amino group such as 2-amino-1-propanol and 1,2-diaminopropane were partially decomposed. Also, the photocatalytic H2 evolution using amines without the hetero-atoms at the β-positions such as ethylamine, propylamine, 1-butylamine, 1,3-diaminopropane, 2-propylamine, and 2-butylamine was inefficient. Thus, it was found that the neighboring hetero-atom strongly assisted the degradation of sacrificial amines. Moreover, rate constants for H2 evolution were compared among amines. In conclusion, the neighboring hetero-atom did not affect the rate constants but enhanced the yield of hydrogen evolution.

  17. The stereochemistry and dynamics of the introduction of hydrogen atoms onto FeMo-co, the active site of nitrogenase.

    Science.gov (United States)

    Dance, Ian

    2013-11-18

    The catalyzed hydrogenations effected at the active site FeMo-co of nitrogenase have been proposed to involve serial supply of the required multiple protons along a proton wire terminating at sulfur atom S3B of FeMo-co. In conjunction with serial electron transfer to FeMo-co, these protons become H atoms, and then are able to migrate from S3B to other Fe and S atoms of FeMo-co, and to transfer to bound substrate and intermediates. This general model, which can account for all reactions of nitrogenase, involves a preparatory stage in which each incoming H atom is required to move from the proton delivery side of S3B to the opposite migration side of S3B. This report examines the mechanism of this reconfiguration of S3B-H, finding four stable configurations in which S3B-H has pyramidal-trigonal coordination, with one elongated Fe-S3B interaction. The transition states and energies for reconfiguration are described. Pseudotetrahedral four coordination and planar-trigonal coordination for S3B-H are less stable than pyramidal-trigonal coordination. Results are presented for FeMo-co with one, two, three, and four H atoms (the E1H1, E2H2, E3H3, and E4H4 Thorneley-Lowe stages), and the general principles are defined, for application in the various chemical mechanisms of nitrogenase.

  18. Kinetic solvent effects on the reactions of the cumyloxyl radical with tertiary amides. Control over the hydrogen atom transfer reactivity and selectivity through solvent polarity and hydrogen bonding.

    Science.gov (United States)

    Salamone, Michela; Mangiacapra, Livia; Bietti, Massimo

    2015-01-16

    A laser flash photolysis study on the role of solvent effects on hydrogen atom transfer (HAT) from the C-H bonds of N,N-dimethylformamide (DMF), N,N-dimethylacetamide (DMA), N-formylpyrrolidine (FPRD), and N-acetylpyrrolidine (APRD) to the cumyloxyl radical (CumO(•)) was carried out. From large to very large increases in the HAT rate constant (kH) were measured on going from MeOH and TFE to isooctane (kH(isooctane)/kH(MeOH) = 5-12; kH(isooctane)/kH(TFE) > 80). This behavior was explained in terms of the increase in the extent of charge separation in the amides determined by polar solvents through solvent-amide dipole-dipole interactions and hydrogen bonding, where the latter interactions appear to play a major role with strong HBD solvents such as TFE. These interactions increase the electron deficiency of the amide C-H bonds, deactivating these bonds toward HAT to an electrophilic radical such as CumO(•), indicating that changes in solvent polarity and hydrogen bonding can provide a convenient method for deactivation of the C-H bond of amides toward HAT. With DMF, a solvent-induced change in HAT selectivity was observed, suggesting that solvent effects can be successfully employed to control the reaction selectivity in HAT-based procedures for the functionalization of C-H bonds.

  19. Friction and diffusion dynamics of adsorbates at surfaces

    NARCIS (Netherlands)

    Fusco, C.

    2005-01-01

    A theoretical study of the motion of adsorbates (e. g. atoms, molecules or clusters) on solid surfaces is presented, with a focus on surface diffusion and atomic-scale friction. These two phenomena are inextricably linked, because when an atomic or molecular adsorbate diffuses, or is pulled, it unav

  20. 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...... the barrier for dissociation, whereas S will increase it. The interaction with alkali atoms is mainly of an electrostatic nature. The poisoning by S is due to two kinds of repulsive interactions: a Pauli repulsion and a reduced covalent bond strength between the adsorbate and the surface d-electrons. In order...... to investigate these different interactions in more detail, we look at three different species (N atoms, and terminally bonded N(2) and CO) and use them as probes to study their interaction with two modifier atoms (Na and S). The two modifier atoms have very different properties, which allows us to decouple...

  1. Formation of hydrogen peroxide and water from the reaction of cold hydrogen atoms with solid oxygen at 10K

    CERN Document Server

    Miyauchi, N; Chigai, T; Nagaoka, A; Watanabe, N; Kouchi, A

    2008-01-01

    The reactions of cold H atoms with solid O2 molecules were investigated at 10 K. The formation of H2O2 and H2O has been confirmed by in-situ infrared spectroscopy. We found that the reaction proceeds very efficiently and obtained the effective reaction rates. This is the first clear experimental evidence of the formation of water molecules under conditions mimicking those found in cold interstellar molecular clouds. Based on the experimental results, we discuss the reaction mechanism and astrophysical implications.

  2. Spectral Properties of Endohedrally Confined Hydrogen Atom and Hydrogen-Like Ions Obtained by Using B-Spline Basis Set

    Institute of Scientific and Technical Information of China (English)

    QIAO Hao-Xue; LI Bai-Wen

    2002-01-01

    A B-spline method has been used to calculate the electron structure of cndohedrally confined hydrogenlike atoms.The boundary conditions were conveniently satisfied with such the method.The evolution of the energy spectrum,as function of the depth of the confining well,exhibits a "mirror collapse".Ions with higher ionicity have more "collapse lines",the energies change more sharply at "collapse points",and the oscillator strengths change more violently with the depth of the confining well.

  3. Hydrogen-induced mitigation of O on Ru(1010): a density-functional study.

    Science.gov (United States)

    Yakovkin, I N

    2009-07-21

    The reaction of hydrogen with oxygen adsorbed on an Ru(1010) surface has been studied by density-functional calculations and kinetic Monte Carlo simulations. In agreement with experiment, it has been found that molecular hydrogen does not react with adsorbed O. In contrast, the hydrogenation of oxygen by an atomic H beam occurs spontaneously and results in the formation of adsorbed OH molecules. Subsequent impinging H-atoms can either initiate the formation of water, which readily desorbs at room temperature thus removing the O from the surface, or lead to formation and desorption of H2. It is the latter channel that hinders, at 300 K, a complete removal of O from Ru capping layers on Si/Mo mirrors for extreme ultraviolet radiation. The estimated height of the barrier for the Langmuir-Hinshelwood reaction between adsorbed H and OH, 0.92 eV, and related position of the H2O peak in model desorption spectra (approximately 320 K) are consistent with recent experiments. The H2 desorption peak appears at higher temperature, approximately 350 K, so that in the range from 320 to 330 K adsorbed hydrogen atoms will react predominantly with OH. Hence, the present simulations predict that an efficient removal of the chemisorbed O from Ru capping layers can be achieved by heating the surface to 320-330 K in a molecular hydrogen atmosphere.

  4. Hydrogen intercalation under graphene on Ir(111)

    Science.gov (United States)

    Grånäs, Elin; Gerber, Timm; Schröder, Ulrike A.; Schulte, Karina; Andersen, Jesper N.; Michely, Thomas; Knudsen, Jan

    2016-09-01

    Using high resolution X-ray photoelectron spectroscopy and scanning tunneling microscopy we study the intercalation of hydrogen under graphene/Ir(111). The hydrogen intercalated graphene is characterized by a component in C 1s that is shifted -0.10 to -0.18 eV with respect to pristine graphene and a component in Ir 4f at 60.54 eV. The position of this Ir 4f component is identical to that of the Ir(111) surface layer with hydrogen atoms adsorbed, indicating that the atomic hydrogen adsorption site on bare Ir(111) and beneath graphene is the same. Based on co-existence of fully- and non-intercalated graphene, and the inability to intercalate a closed graphene film covering the entire Ir(111) surface, we conclude that hydrogen dissociatively adsorbs at bare Ir(111) patches, and subsequently diffuses rapidly under graphene. A likely entry point for the intercalating hydrogen atoms is identified to be where graphene crosses an underlying Ir(111) step.

  5. Investigation of hydrogen atom addition to vinyl monomers by time resolved ESR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Beckert, D.; Mehler, K.

    1983-07-01

    By means of time resolved ESR spectroscopy in the microsecond time scale the H atom addition to different vinyl monomers was investigated. The H atoms produced by pulse radiolysis of aqueous solutions show a strong recombination CIDEP effect which also allows the recombination rate constant of H atoms to be determined. By analysis of ESR time profiles with the modified Bloch equations the relaxation times T/sub 1/, T/sub 2/, the polarization factors and the chemical rate constants with scavengers were obtained. Besides the H atom addition rate constants to different vinyl monomers the structure of the monomer radical was determined for acrylic acid.

  6. Algebraic tools for dealing with the atomic shell model. I. Wavefunctions and integrals for hydrogen-like ions

    Science.gov (United States)

    Surzhykov, Andrey; Koval, Peter; Fritzsche, Stephan

    2005-01-01

    Today, the 'hydrogen atom model' is known to play its role not only in teaching the basic elements of quantum mechanics but also for building up effective theories in atomic and molecular physics, quantum optics, plasma physics, or even in the design of semiconductor devices. Therefore, the analytical as well as numerical solutions of the hydrogen-like ions are frequently required both, for analyzing experimental data and for carrying out quite advanced theoretical studies. In order to support a fast and consistent access to these (Coulomb-field) solutions, here we present the DIRAC program which has been developed originally for studying the properties and dynamical behavior of the (hydrogen-like) ions. In the present version, a set of MAPLE procedures is provided for the Coulomb wave and Green's functions by applying the (wave) equations from both, the nonrelativistic and relativistic theory. Apart from the interactive access to these functions, moreover, a number of radial integrals are also implemented in the DIRAC program which may help the user to construct transition amplitudes and cross sections as they occur frequently in the theory of ion-atom and ion-photon collisions. Program summaryTitle of program:DIRAC Catalogue number: ADUQ Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUQ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: None Computer for which the program is designed and has been tested: All computers with a license of the computer algebra package MAPLE [1] Program language used: Maple 8 and 9 No. of lines in distributed program, including test data, etc.:2186 No. of bytes in distributed program, including test data, etc.: 162 591 Distribution format: tar gzip file CPC Program Library subprograms required: None Nature of the physical problem: Analytical solutions of the hydrogen atom are widely used in very different fields of physics [2,3]. Despite of the rather simple structure

  7. Force spectroscopy of hyaluronan by atomic force microscopy: from hydrogen-bonded networks toward single-chain behavior.

    Science.gov (United States)

    Giannotti, Marina I; Rinaudo, Marguerite; Vancso, G Julius

    2007-09-01

    The conformational behavior of hyaluronan (HA) polysaccharide chains in aqueous NaCl solution was characterized directly at the single-molecule level. This communication reports on one of the first single-chain atomic force microscopy (AFM) experiments performed at variable temperatures, investigating the influence of the temperature on the stability of the HA single-chain conformation. Through AFM single-molecule force spectroscopy, the temperature destabilization of a local structure was proven. This structure involved a hydrogen-bonded network along the polymeric chain, with hydrogen bonds between the polar groups of HA and possibly water, and a change from a nonrandom coil to a random coil behavior was observed when increasing the temperature from 29 +/- 1 to 46 +/- 1 degrees C. As a result of the applied force, this superstructure was found to break progressively at room temperature. The use of a hydrogen-bonding breaker solvent demonstrated the hydrogen-bonded water-bridged nature of the network structure of HA single chains in aqueous NaCl solution.

  8. Three-body dynamics in single ionization of atomic hydrogen by 75 keV proton impact.

    Science.gov (United States)

    Laforge, A C; Egodapitiya, K N; Alexander, J S; Hasan, A; Ciappina, M F; Khakoo, M A; Schulz, M

    2009-07-31

    Doubly differential cross sections for single ionization of atomic hydrogen by 75 keV proton impact have been measured and calculated as a function of the projectile scattering angle and energy loss. This pure three-body collision system represents a fundamental test case for the study of the reaction dynamics in few-body systems. A comparison between theory and experiment reveals that three-body dynamics is important at all scattering angles and that an accurate description of the role of the projectile-target-nucleus interaction remains a major challenge to theory.

  9. Performance of sheath electric field measurement by saturation spectroscopy in Balmer-α line of atomic hydrogen

    Science.gov (United States)

    Nishiyama, Shusuke; Katayama, Kento; Nakano, Haruhisa; Goto, Motoshi; Sasaki, Koichi

    2017-03-01

    We developed a diode laser-based system for measuring the sheath electric fields in low-temperature plasmas. The Stark spectrum of the Balmer-α line of atomic hydrogen was measured by saturation spectroscopy with a fine spectral resolution. The spectrum observed experimentally was consistent with the theoretical Stark spectrum, and we succeeded in evaluating the electric field strength on the basis of the experimental Stark spectrum. A sensitive detection limit of 10 V/cm was achieved by the developed system.

  10. Energy spectrum of the hydrogen atom in a space with one compactified extra dimension, R3 ×S1

    Science.gov (United States)

    Bureš, Martin

    2015-12-01

    We investigate the consequences of one extra compactified dimension for the energy spectrum of the non-relativistic hydrogen atom with a potential defined by Gauss' law, i.e. proportional to 1 /| x | 2 in non-compactified 4d space. The calculations were performed numerically by diagonalizing the Hamiltonian in two different sets of basis vectors. The energy levels and electron probability density are plotted as a function of the compactification radius. The occurrence of several physical effects is discussed and interpreted.

  11. Effects of the interaction between the magnetic moments of the proton and electron on the energy states of hydrogen atom

    CERN Document Server

    Dolocan, Voicu

    2014-01-01

    We make a comparison between the energy levels of the hydrogen atom, calculated by using standard methods, and that by using a modified Coulomb potential due to the interaction between the magnetic moments of the proton and electron. In this later method we use to ways. One is that in which we solve the Schroedinger equation with the modified Coulomb potential and some constraint conditions. The other is that in which we expand the modified Coulomb potential in Taylor series. The obtained results show that the first way gives a better agreement with experimental data.

  12. Intramolecular resonance-assisted hydrogen bonds: A theoretical description by means of atomic charges and charge fluxes

    Science.gov (United States)

    Baranović, Goran

    2014-01-01

    The characterization of intramolecular H-bonds in terms of atomic charges and charge fluxes (at the B3LYP/cc-pVTZ level of theory) has been extended to the case of the so called resonance-assisted (RA) H-bonds. A quadratic correlation between the charge fluxes ϕH and the molecular IR absorption coefficients E that includes the entire family of the studied systems (31 of them) containing both intra- and intermolecular hydrogen bonds (O-H⋯O/N) confirmed the critical importance of the charge fluxes on the IR intensity enhancements. Since they reflect changing of the atomic charge distribution during the normal modes of vibrations, the dynamic nature of hydrogen bonding properties has been re-emphasized. The changes of the charge flux of the hydroxyl hydrogen in an RA intramolecular H-bond are between those for “free” OH bonds and the values calculated for intermolecular H-bonds. The transition “free” → intramolecular → intermolecular is gradual and therefore the hydrogen charge flux can be considered as practically sufficient to give quantitative measure to the intuitively obvious statement that “intramolecular H-bonding is somehow in between no H-bonding situation and intermolecular H-bonding” and thus provide a quantitative and yet simple parameterization of H-bond strength. In strictly planar molecules, the difference of the sums of charges of atoms participating in the 6-membered H-bond ring ΔΣ can serve as a measure of the charge delocalization after the H-bond is formed. The electronic charge is withdrawn from the group of six atoms when the H-bond is formed in nitrophenol (ΔΣ = -0.07), while the opposite is true (ΔΣ = +0.03) for 2-hydroxy benzylidene amine. The corresponding values of the geometrical resonance parameter Δ are 0.39 and 0.37, respectively, similar to those found for 2-hydroxy acetophenone and 2-hydroxy benzaldehyde. The extent of the π-electron delocalization as measured by the resonance parameter Δ does not follow

  13. Structural and medium effects on the reactions of the cumyloxyl radical with intramolecular hydrogen bonded phenols. The interplay between hydrogen-bonding and acid-base interactions on the hydrogen atom transfer reactivity and selectivity.

    Science.gov (United States)

    Salamone, Michela; Amorati, Riccardo; Menichetti, Stefano; Viglianisi, Caterina; Bietti, Massimo

    2014-07-03

    A time-resolved kinetic study on the reactions of the cumyloxyl radical (CumO(•)) with intramolecularly hydrogen bonded 2-(1-piperidinylmethyl)phenol (1) and 4-methoxy-2-(1-piperidinylmethyl)phenol (2) and with 4-methoxy-3-(1-piperidinylmethyl)phenol (3) has been carried out. In acetonitrile, intramolecular hydrogen bonding protects the phenolic O-H of 1 and 2 from attack by CumO(•) and hydrogen atom transfer (HAT) exclusively occurs from the C-H bonds that are α to the piperidine nitrogen (α-C-H bonds). With 3 HAT from both the phenolic O-H and the α-C-H bonds is observed. In the presence of TFA or Mg(ClO4)2, protonation or Mg(2+) complexation of the piperidine nitrogen removes the intramolecular hydrogen bond in 1 and 2 and strongly deactivates the α-C-H bonds of the three substrates. Under these conditions, HAT to CumO(•) exclusively occurs from the phenolic O-H group of 1-3. These results clearly show that in these systems the interplay between intramolecular hydrogen bonding and Brønsted and Lewis acid-base interactions can drastically influence both the HAT reactivity and selectivity. The possible implications of these findings are discussed in the framework of the important role played by tyrosyl radicals in biological systems.

  14. Van der Waals interaction between microparticle and uniaxial crystal with application to hydrogen atoms and multiwall carbon nanotubes

    CERN Document Server

    Blagov, E V; Mostepanenko, V M

    2005-01-01

    The Lifshitz theory of the van der Waals force is extended for the case of an atom (molecule) interacting with a plane surface of an uniaxial crystal or with a long solid cylinder or cylindrical shell made of isotropic material or uniaxial crystal. For a microparticle near a semispace or flat plate made of an uniaxial crystal the exact expressions for the free energy of the van der Waals and Casimir-Polder interaction are presented. An approximate expression for the free energy of microparticle- cylinder interaction is obtained which becomes precise for microparticle-cylinder separations much smaller than cylinder radius. The obtained expressions are used to investigate the van der Waals interaction between hydrogen atoms (molecules) and graphite plates or multiwall carbon nanotubes. To accomplish this the behavior of graphite dielectric permittivities along the imaginary frequency axis is found using the optical data for the complex refractive index of graphite for the ordinary and extraordinary rays. It is ...

  15. Two-Pulse Atomic Coherent Control (2PACC) Spectroscopy of Eley-Rideal Reactions. An Application of an Atom Laser

    CERN Document Server

    Jorgensen, S F; Jorgensen, Solvejg; Kosloff, Ronnie

    2003-01-01

    A spectroscopic application of the atom laser is suggested. The spectroscopy termed 2PACC employs the coherent properties of matter-waves from a two pulse atom laser. These waves are employed to control a gas-surface chemical recombination reaction. The method is demonstrated for an Eley-Rideal reaction of a hydrogen or alkali atom-laser pulse where the surface target is an adsorbed hydrogen atom. The reaction yields either a hydrogen or alkali hydride molecule. The desorbed gas phase molecular yield and its internal state is shown to be controlled by the time and phase delay between two atom-laser pulses. The calculation is based on solving the time-dependent Schrodinger equation in a diabatic framework. The probability of desorption which is the predicted 2PACC signal has been calculated as a function of the pulse parameters.

  16. Atomic-scale wear of amorphous hydrogenated carbon during intermittent contact: a combined study using experiment, simulation, and theory.

    Science.gov (United States)

    Vahdat, Vahid; Ryan, Kathleen E; Keating, Pamela L; Jiang, Yijie; Adiga, Shashishekar P; Schall, J David; Turner, Kevin T; Harrison, Judith A; Carpick, Robert W

    2014-07-22

    In this study, we explore the wear behavior of amplitude modulation atomic force microscopy (AM-AFM, an intermittent-contact AFM mode) tips coated with a common type of diamond-like carbon, amorphous hydrogenated carbon (a-C:H), when scanned against an ultra-nanocrystalline diamond (UNCD) sample both experimentally and through molecular dynamics (MD) simulations. Finite element analysis is utilized in a unique way to create a representative geometry of the tip to be simulated in MD. To conduct consistent and quantitative experiments, we apply a protocol that involves determining the tip-sample interaction geometry, calculating the tip-sample force and normal contact stress over the course of the wear test, and precisely quantifying the wear volume using high-resolution transmission electron microscopy imaging. The results reveal gradual wear of a-C:H with no sign of fracture or plastic deformation. The wear rate of a-C:H is consistent with a reaction-rate-based wear theory, which predicts an exponential dependence of the rate of atom removal on the average normal contact stress. From this, kinetic parameters governing the wear process are estimated. MD simulations of an a-C:H tip, whose radius is comparable to the tip radii used in experiments, making contact with a UNCD sample multiple times exhibit an atomic-level removal process. The atomistic wear events observed in the simulations are correlated with under-coordinated atomic species at the contacting surfaces.

  17. Is there a Difference in Van Der Waals Interactions between Rare Gas Atoms Adsorbed on Metallic and Semiconducting Single-Walled Carbon Nanotubes?

    Energy Technology Data Exchange (ETDEWEB)

    Chen, De-Li [Univ. of Pittsburgh, PA (United States). Dept. of Chemical and Petroleum Engineering; Mandeltort, Lynn [Univ. of Virginia, Charlottesville, VA (United States). Dept. of Chemistry; Saidi, Wissam A. [Univ. of Pittsburgh, PA (United States). Dept. of Chemical and Petroleum Engineering; Yates, John T. [Univ. of Virginia, Charlottesville, VA (United States). Dept. of Chemistry; Cole, Milton W. [Pennsylvania State Univ., University Park, PA (United States). Dept of Physics; Johnson, J. Karl [Univ. of Pittsburgh, PA (United States). Dept. of Chemical and Petroleum Engineering; National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

    2013-03-01

    Differences in polarizabilities of metallic (M) and semiconducting (S) single-walled carbon nanotubes (SWNTs) might give rise to differences in adsorption potentials. We show from experiments and van der Waals-corrected density functional theory (DFT) that binding energies of Xe adsorbed on M- and S-SWNTs are nearly identical. Temperature programmed desorption of Xe on purified M- and S-SWNTs give similar peak temperatures, indicating that desorption kinetics and binding energies are independent of the type of SWNT. Binding energies computed from vdW-corrected DFT are in good agreement with experiments.

  18. Is there a difference in van der Waals interactions between rare gas atoms adsorbed on metallic and semiconducting single-walled carbon nanotubes?

    Science.gov (United States)

    Chen, De-Li; Mandeltort, Lynn; Saidi, Wissam A; Yates, John T; Cole, Milton W; Johnson, J Karl

    2013-03-29

    The differences in the polarizabilities of metallic (M) and semiconducting (S) single-walled carbon nanotubes (SWNTs) might give rise to differences in adsorption potentials. We show from experiments and van der Waals--corrected density functional theory that the binding energies of Xe adsorbed on M- and S-SWNTs are nearly identical. Temperature programed desorption experiments of Xe on purified M- and S-SWNTs give similar peak temperatures, indicating that desorption kinetics and binding energies are independent of the type of SWNT. Binding energies computed from vdW-corrected density functional theory are in good agreement with experiments.

  19. Enhanced hydrogenation activity and diastereomeric interactions of methyl pyruvate co-adsorbed with R-1-(1-naphthyl)ethylamine on Pd(111)

    Science.gov (United States)

    Mahapatra, Mausumi; Burkholder, Luke; Garvey, Michael; Bai, Yun; Saldin, Dilano K.; Tysoe, Wilfred T.

    2016-08-01

    Unmodified racemic sites on heterogeneous chiral catalysts reduce their overall enantioselectivity, but this effect is mitigated in the Orito reaction (methyl pyruvate (MP) hydrogenation to methyl lactate) by an increased hydrogenation reactivity. Here, this effect is explored on a R-1-(1-naphthyl)ethylamine (NEA)-modified Pd(111) model catalyst where temperature-programmed desorption experiments reveal that NEA accelerates the rates of both MP hydrogenation and H/D exchange. NEA+MP docking complexes are imaged using scanning tunnelling microscopy supplemented by density functional theory calculations to allow the most stable docking complexes to be identified. The results show that diastereomeric interactions between NEA and MP occur predominantly by binding of the C=C of the enol tautomer of MP to the surface, while simultaneously optimizing C=O....H2N hydrogen-bonding interactions. The combination of chiral-NEA driven diastereomeric docking with a tautomeric preference enhances the hydrogenation activity since C=C bonds hydrogenate more easily than C=O bonds thus providing a rationale for the catalytic observations.

  20. Hydrogen atom abstraction selectivity in the reactions of alkylamines with the benzyloxyl and cumyloxyl radicals. The importance of structure and of substrate radical hydrogen bonding.

    Science.gov (United States)

    Salamone, Michela; DiLabio, Gino A; Bietti, Massimo

    2011-10-19

    A time-resolved kinetic study on the hydrogen abstraction reactions from a series of primary and secondary amines by the cumyloxyl (CumO(•)) and benzyloxyl (BnO(•)) radicals was carried out. The results were compared with those obtained previously for the corresponding reactions with tertiary amines. Very different hydrogen abstraction rate constants (k(H)) and intermolecular selectivities were observed for the reactions of the two radicals. With CumO(•), k(H) was observed to decrease on going from the tertiary to the secondary and primary amines. The lowest k(H) values were measured for the reactions with 2,2,6,6-tetramethylpiperidine (TMP) and tert-octylamine (TOA), substrates that can only undergo N-H abstraction. The opposite behavior was observed for the reactions of BnO(•), where the k(H) values increased in the order tertiary < secondary < primary. The k(H) values for the reactions of BnO(•) were in all cases significantly higher than those measured for the corresponding reactions of CumO(•), and no significant difference in reactivity was observed between structurally related substrates that could undergo exclusive α-C-H and N-H abstraction. This different behavior is evidenced by the k(H)(BnO(•))/k(H)(CumO(•)) ratios that range from 55-85 and 267-673 for secondary and primary alkylamines up to 1182 and 3388 for TMP and TOA. The reactions of CumO(•) were described in all cases as direct hydrogen atom abstractions. With BnO(•) the results were interpreted in terms of the rate-determining formation of a hydrogen-bonded prereaction complex between the radical α-C-H and the amine lone pair wherein hydrogen abstraction occurs. Steric effects and amine HBA ability play a major role, whereas the strength of the substrate α-C-H and N-H bonds involved appears to be relatively unimportant. The implications of these different mechanistic pictures are discussed.

  1. Local atomic structural investigations of precursory phenomenon of the hydrogen release from LiAlD{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Toyoto, E-mail: toyoto@imr.tohoku.ac.jp [Institute for Materials Research, Tohoku University, Aoba-ku, Sendai 980-8577 (Japan); Tomiyasu, Keisuke [Department of Physics, Tohoku University, 6-3 Aoba, Aoba-ku, Sendai 980-8578 (Japan); Ikeda, Kazutaka; Otomo, Toshiya [Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki 305-0801 (Japan); Feygenson, Mikhail; Neuefeind, Jörg [Chemical and Engineering Materials Division, Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Yamada, Kazuyoshi [Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki 305-0801 (Japan); Orimo, Shin-ichi [Institute for Materials Research, Tohoku University, Aoba-ku, Sendai 980-8577 (Japan); WPI-Advanced Institute for Materials Research, Tohoku University, Aoba-ku, Sendai 980-8577 (Japan)

    2014-02-15

    Highlights: • Local atomic structural changes in LiAlD{sub 4} were investigated. • The Li–D pair distribution started to broaden and shrink above 200–250 K. • The Al–D pair distribution remained nearly constant below 300 K. -- Abstract: Local atomic structural investigations of LiAlD{sub 4}, which is composed of Li{sup +} and [AlD{sub 4}]{sup −}, at 40–300 K were studied by total neutron scattering combined with pair distribution function (PDF) analysis for understanding of hydrogen release from LiAlD{sub 4}. The results showed that the Al–D pair distribution almost unchanged, while the Li–D pair distribution clearly started to broaden and shrink above 200–250 K. The shrinking of the Li–D pair distribution might lead to the local generation of LiD, which was speculated as the precursory phenomenon for the hydrogen release from LiAlD{sub 4}.

  2. Atomic capture and transfer of negative pions stopped in binary mixtures of hydrogen with polyatomic gases

    Energy Technology Data Exchange (ETDEWEB)

    Vasilyev, V.A.; Levay, B.; Minkova, A.; Petrukhin, V.I.; Horvath, D.

    1985-12-01

    The atomic capture and transfer of stopped negative pions have been studied in binary gas mixtures of H/sub 2/+M, where M is CCl/sub 2/F/sub 2/, CClF/sub 3/, CBrF/sub 3/ or SF/sub 6/. The ..pi../sup 0/ yield, versus relative atomic concentration Csub(A) of M, goes through a maximum at Csub(A)proportional0.1 and levels off at zero at high concentrations. This phenomenon together with other observed characteristics of the atomic capture and transfer of pions in these systems is interpreted in the frame of a phenomenological model. The average transfer coefficients anti ..lambda..sub(Z) exhibit a weak concentration dependence. The estimated average atomic capture ratios anti A(Z/H) are lower than those found for noble gases, probably because of the mutual screening of the constituent atoms in the molecules. The probability of pion capture in an atomic orbit is not proportional to the stopping power of the components of the mixture. (orig.).

  3. Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.

    Science.gov (United States)

    Orben, Claudia M; Dittrich, Birger

    2014-06-01

    For the structure of fluconazole [systematic name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] monohydrate, C13H12F2N6O·H2O, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å(-1). The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements. Changing from a spherical to an aspherical atom model lowers the figures of merit and improves both the accuracy and the precision of the geometrical parameters. Differences between results from the two aspherical-atom refinements are small. However, a refinement of ADPs for H atoms is only possible with the Hirshfeld atom density model. It gives meaningful results even at a resolution of 0.6 Å(-1), but requires good low-order data.

  4. Determination of trace nickel in hydrogenated cottonseed oil by electrothermal atomic absorption spectrometry after microwave-assisted digestion.

    Science.gov (United States)

    Zhang, Gai

    2012-01-01

    Microwave digestion of hydrogenated cottonseed oil prior to trace nickel determination by electrothermal atomic absorption spectrometry (ETAAS) is proposed here for the first time. Currently, the methods outlined in U.S. Pharmacopeia 28 (USP28) or British Pharmacopeia (BP2003) are recommended as the official methods for analyzing nickel in hydrogenated cottonseed oil. With these methods the samples may be pre-treated by a silica or a platinum crucible. However, the samples were easily tarnished during sample pretreatment when using a silica crucible. In contrast, when using a platinum crucible, hydrogenated cottonseed oil acting as a reducing material may react with the platinum and destroy the crucible. The proposed microwave-assisted digestion avoided tarnishing of sample in the process of sample pretreatment and also reduced the cycle of analysis. The programs of microwave digestion and the parameters of ETAAS were optimized. The accuracy of the proposed method was investigated by analyzing real samples. The results were compared with the ones by pressurized-PTFE-bomb acid digestion and ones obtained by the U.S. Pharmacopeia 28 (USP28) method. The new method involves a relatively rapid matrix destruction technique compared with other present methods for the quantification of metals in oil.

  5. Stark spectroscopy of atomic hydrogen balmer-alpha line for electric field measurement in plasmas by saturation spectroscopy

    Science.gov (United States)

    Nishiyama, S.; Katayama, K.; Nakano, H.; Goto, M.; Sasaki, K.

    2016-09-01

    Detailed structures of electric fields in sheath and pre-sheath regions of various plasmas are interested from the viewpoint of basic plasma physics. Several researchers observed Stark spectra of Doppler-broadened Rydberg states to evaluate electric fields in plasmas; however, these measurements needed high-power, expensive tunable lasers. In this study, we carried out another Stark spectroscopy with a low-cost diode laser system. We applied saturation spectroscopy, which achieves a Doppler-free wavelength resolution, to observe the Stark spectrum of the Balmer-alpha line of atomic hydrogen in the sheath region of a low-pressure hydrogen plasma. The hydrogen plasma was generated in an ICP source which was driven by on-off modulated rf power at 20 kHz. A planar electrode was inserted into the plasma. Weak probe and intense pump laser beams were injected into the plasma from the counter directions in parallel to the electrode surface. The laser beams crossed with a small angle above the electrode. The observed fine-structure spectra showed shifts, deformations, and/or splits when varying the distance between the observation position and the electrode surface. The detection limit for the electric field was estimated to be several tens of V/cm.

  6. Probing the conformation and 2D-distribution of pyrene-terminated redox-labeled poly(ethylene glycol) chains end-adsorbed on HOPG using cyclic voltammetry and atomic force electrochemical microscopy.

    Science.gov (United States)

    Anne, Agnès; Bahri, Mohamed Ali; Chovin, Arnaud; Demaille, Christophe; Taofifenua, Cécilia

    2014-03-14

    The present paper aims at illustrating how end-attachment of water-soluble flexible chains bearing a terminal functional group onto graphene-like surfaces has to be carefully tuned to ensure the proper positioning of the functional moiety with respect to the anchoring surface. The model experimental system considered here consists of a layer of poly(ethylene glycol) (PEG) chains, bearing an adsorbing pyrene foot and a ferrocene (Fc) redox functional head, self-assembled onto highly oriented pyrolytic graphite (HOPG). Cyclic voltammetry is used to accurately measure the chain coverage and gain insights into the microenvironment experienced by the Fc heads. Molecule-touching atomic force electrochemical microscopy (Mt/AFM-SECM) is used to simultaneously probe the chain conformation and the position of the Fc heads within the layer, and also to map the 2D-distribution of the chains over the surface. This multiscale electrochemical approach allows us to show that whereas Fc-PEG-pyrene readily self-assembles to form extremely homogeneous layers, the strongly hydrophobic nature of graphite planes results in a complex coverage-dependent structure of the PEG layer due to the interaction of the ferrocene label with the HOPG surface. It is shown that, even though pyrene is known to adsorb particularly strongly onto HOPG, the more weakly adsorbing terminal ferrocene can also act as the chain anchoring moiety especially at low coverage. However we show that beyond a critical coverage value the Fc-PEG-pyrene chains adopt an ideal "foot-on" end-attached conformation allowing the Fc head to explore a volume away from the surface solely limited by the PEG chain elasticity.

  7. Determination of Pb(Ⅱ) and Cu(Ⅱ) by Electrothermal Atomic Absorption Spectrometry after Preconcentration by a Schiff Base Adsorbed on Surfactant Coated Alumina

    Institute of Scientific and Technical Information of China (English)

    SABER TEHRANI Mohammad; RASTEGAR Faramarz; PARCHEHBAF Ayob; KHATAMIAN Masoomeh

    2006-01-01

    1,2-Bis(salicylidenamino)ethane loaded onto sodium dodecyl sulfate-coated alumina was used as a new chelating sorbent for the preconcentration of traces of Pb(Ⅱ) and Cu(Ⅱ) prior to atomic absorption spectrometric determination. The influence of pH, flow rates of sample and eluent solutions, and foreign ions on the recovery of Pb(Ⅱ)by electrothermal atomic absorption spectrometry (ETAAS). The data of limit of detection (3σ) for Pb(Ⅱ) and Cu(Ⅱ)posed method was successfully applied to determination of lead and copper in different water samples.

  8. Effect of the coupling channel on the excitation of hydrogenic atoms by the impact of protons and antiprotons

    Science.gov (United States)

    Tantawi, Reda S.

    2014-02-01

    Excitation of hydrogenic atoms H, He+ and Li++ initially in the 2p excited state to the n = 3 states by impact of protons and antiprotons is studied using the single-center atomic orbital close-coupling formalism in its impact parameter approach. The calculations cover the incident energy range from 1 to 1000 keV, in which the straight-line trajectory description of nuclear motion is applicable and the inertial confinement plasma research is of main interest. The influences of couplings between the n = 2 states, as well as the back coupling to the 2p initial state, on the excitation processes are investigated. Including the back couplings is found to be more important in the case of proton scattering than in the case of antiproton, and neglecting couplings between the n = 2 states is found to increase the effect of the sign of the projectile's charge. The calculated cross sections for the H atom are compared with those obtained by previous theoretical calculations.

  9. Ultra-Low-Temperature Reactions of Carbon Atoms with Hydrogen Molecules

    CERN Document Server

    Krasnokutski, S A; Renzler, M; Jäger, C; Henning, Th; Scheier, P

    2016-01-01

    The reactions of carbon atoms with dihydrogen have been investigated in liquid helium droplets at $T$ = 0.37 K. A calorimetric technique was applied to monitor the energy released in the reaction. The barrierless reaction between a single carbon atom and a single dihydrogen molecule was detected. Reactions between dihydrogen clusters and carbon atoms have been studied by high-resolution mass spectrometry. The formation of hydrocarbon cations of the type C$_m$H$_n^+$, with $m$ = 1-4 and $n$ = 1-15 was observed. With enhanced concentration of dihydrogen, the mass spectra demonstrated the main "magic" peak assigned to the CH$_5^+$ cation. A simple formation pathway and the high stability of this cation suggest its high abundance in the interstellar medium.

  10. Effect of metal ions on the reactions of the cumyloxyl radical with hydrogen atom donors. Fine control on hydrogen abstraction reactivity determined by Lewis acid-base interactions.

    Science.gov (United States)

    Salamone, Michela; Mangiacapra, Livia; DiLabio, Gino A; Bietti, Massimo

    2013-01-09

    A time-resolved kinetic study on the effect of metal ions (M(n+)) on hydrogen abstraction reactions from C-H donor substrates by the cumyloxyl radical (CumO(•)) was carried out in acetonitrile. Metal salt addition was observed to increase the CumO(•) β-scission rate constant in the order Li(+) > Mg(2+) > Na(+). These effects were explained in terms of the stabilization of the β-scission transition state determined by Lewis acid-base interactions between M(n+) and the radical. When hydrogen abstraction from 1,4-cyclohexadiene was studied in the presence of LiClO(4) and Mg(ClO(4))(2), a slight increase in rate constant (k(H)) was observed indicating that interaction between M(n+) and CumO(•) can also influence, although to a limited extent, the hydrogen abstraction reactivity of alkoxyl radicals. With Lewis basic C-H donors such as THF and tertiary amines, a decrease in k(H) with increasing Lewis acidity of M(n+) was observed (k(H)(MeCN) > k(H)(Li(+)) > k(H)(Mg(2+))). This behavior was explained in terms of the stronger Lewis acid-base interaction of M(n+) with the substrate as compared to the radical. This interaction reduces the degree of overlap between the α-C-H σ* orbital and a heteroatom lone-pair, increasing the C-H BDE and destabilizing the carbon centered radical formed after abstraction. With tertiary amines, a >2-order of magnitude decrease in k(H) was measured after Mg(ClO(4))(2) addition up to a 1.5:1 amine/Mg(ClO(4))(2) ratio. At higher amine concentrations, very similar k(H) values were measured with and without Mg(ClO(4))(2). These results clearly show that with strong Lewis basic substrates variations in the nature and concentration of M(n+) can dramatically influence k(H), allowing for a fine control of the substrate hydrogen atom donor ability, thus providing a convenient method for C-H deactivation. The implications and generality of these findings are discussed.

  11. Experimental investigations of electron capture from atomic hydrogen and deuterium by alpha particles. Annual progress report, 15 September 1991--14 September 1992

    Energy Technology Data Exchange (ETDEWEB)

    Gay, T.J.; Park, J.T.

    1992-11-01

    We report progress made during the period 15 September 1991--14 September 1992 on the project ``Experimental Investigations of Electron Capture from Atomic Hydrogen and Deuterium by Alpha Particles``. In the past year we have developed reliable, narrow energy spread, high-current sources of He{sup ++} based on direct-current magentron and electron-cyclotron resonance discharges. These sources have been proven on our test bench accelerator which has been upgraded to also allow us to test atomic hydrogen effusive targets. We have thus made substantial progress toward our goal of studying single electron capture from atomic hydrogen by doubly-ionized helium. A research plan for the upcoming year is also presented.

  12. Dynamic tunneling ionization of excited hydrogen atoms: A precise experiment versus theories

    Science.gov (United States)

    Sauer, B. E.; Yoakum, S.; Moorman, L.; Koch, P. M.; Richards, D.; Dando, P. A.

    1992-01-01

    New data for n0=24,...,32 H atoms ionized by a linearly polarized, 9.908-GHz electric field are compared with calculations. Being more precise than laser multiphoton ionization experiments with tightly bound atoms, our experiments distinguish between tunneling through and classical escape over a slowly oscillating barrier and between one- and many-state dynamical processes. Formulas used to interpret low-frequency laser multiphoton ionization data poorly describe our results. Our data delineate ranges of validity of other partly successful models and are best reproduced by a new 3D semiclassical model.

  13. Dynamic tunneling ionization of excited hydrogen atoms: A precise experiment versus theories

    Energy Technology Data Exchange (ETDEWEB)

    Sauer, B.E.; Yoakum, S.; Moorman, L.; Koch, P.M. (Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794-3800 (United States)); Richards, D.; Dando, P.A. (Mathematics Faculty, Open University, Milton Keynes MK7 6AA (United Kingdom))

    1992-01-27

    New data for {ital n}{sub 0}=24,...,32 H atoms ionized by a linearly polarized, 9.908-GHz electric field are compared with calculations. Being more precise than laser multiphoton ionization experiments with tightly bound atoms, our experiments distinguish between tunneling {ital through} and classical escape {ital over} a slowly oscillating barrier and between one- and many-state dynamical processes. Formulas used to interpret low-frequency laser multiphoton ionization data poorly describe our results. Our data delineate ranges of validity of other partly successful models and are best reproduced by a new 3D semiclassical model.

  14. Hydrogen Spectrum

    Science.gov (United States)

    Murdin, P.

    2000-11-01

    The series of absorption or emission lines that are characteristic of the hydrogen atom. According to the Bohr theory of the hydrogen atom, devised by Danish physicist Neils Bohr (1885-1962) in 1913, the hydrogen atom can be envisaged as consisting of a central nucleus (a proton) around which a single electron revolves. The electron is located in one of a number of possible permitted orbits, each...

  15. Uranium Adsorbent Fibers Prepared by Atom-Transfer Radical Polymerization (ATRP) from Poly(vinyl chloride)- co -chlorinated Poly(vinyl chloride) (PVC- co -CPVC) Fiber

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Suree; Yue, Yanfeng; Kuo, Li-Jung; Mehio, Nada; Li, Meijun; Gill, Gary; Tsouris, Costas; Mayes, Richard T.; Saito, Tomonori; Dai, Sheng

    2016-04-20

    The need to secure future supplies of energy attracts researchers in several countries to a vast resource of nuclear energy fuel: uranium in seawater (estimated at 4.5 billion tons in seawater). In this study, we developed effective adsorbent fibers for the recovery of uranium from seawater via atom-transfer radical polymerization (ATRP) from a poly- (vinyl chloride)-co-chlorinated poly(vinyl chloride) (PVC-co-CPVC) fiber. ATRP was employed in the surface graft polymerization of acrylonitrile (AN) and tert-butyl acrylate (tBA), precursors for uranium-interacting functional groups, from PVC-co-CPVC fiber. The [tBA]/[AN] was systematically varied to identify the optimal ratio between hydrophilic groups (from tBA) and uranyl-binding ligands (from AN). The best performing adsorbent fiber, the one with the optimal [tBA]/[AN] ratio and a high degree of grafting (1390%), demonstrated uranium adsorption capacities that are significantly greater than those of the Japan Atomic Energy Agency (JAEA) reference fiber in natural seawater tests (2.42-3.24 g/kg in 42 days of seawater exposure and 5.22 g/kg in 49 days of seawater exposure, versus 1.66 g/kg in 42 days of seawater exposure and 1.71 g/kg in 49 days of seawater exposure for JAEA). Adsorption of other metal ions from seawater and their corresponding kinetics were also studied. The grafting of alternative monomers for the recovery of uranium from seawater is now under development by this versatile technique of ATRP.

  16. Bovine serum albumin-Cu(II) hybrid nanoflowers: An effective adsorbent for solid phase extraction and slurry sampling flame atomic absorption spectrometric analysis of cadmium and lead in water, hair, food and cigarette samples

    Energy Technology Data Exchange (ETDEWEB)

    Yilmaz, Erkan [Department of Chemistry, Faculty of Sciences, Erciyes University, Kayseri 38039 (Turkey); Ocsoy, Ismail [Department of Analytical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri 38039 (Turkey); Nanotechnology Research Center (ERNAM), Erciyes University, Kayseri 38039 (Turkey); Ozdemir, Nalan [Department of Chemistry, Faculty of Sciences, Erciyes University, Kayseri 38039 (Turkey); Soylak, Mustafa, E-mail: soylak@erciyes.edu.tr [Department of Chemistry, Faculty of Sciences, Erciyes University, Kayseri 38039 (Turkey)

    2016-02-04

    Herein, the synthesis of bovine serum albumin-Cu(II) hybrid nanoflowers (BSA-NFs) through the building blocks of bovine serum albumin (BSA) and copper(II) ions in phosphate buffered saline (PBS) and their use as adsorbent for cadmium and lead ions are reported. The BSA-NFs, for the first time, were efficiently utilized as novel adsorbent for solid phase extraction (SPE) of cadmium and lead ions in water, food, cigarette and hair samples. The method is based on the separation and pre-concentration of Cd(II) and Pb(II) by BSA-NFs prior to determination by slurry analysis via flame atomic absorption spectrometry (FAAS). The analytes were adsorbed on BSA-NFs under the vortex mixing and then the ion-loaded slurry was separated and directly introduced into the flame AAS nebulizer by using a hand-made micro sample introduction system to eliminate a number of drawbacks. The effects of analytical key parameters, such as pH, amount of BSA-NFs, vortexing time, sample volume, and matrix effect of foreign ions on adsorbing of Cd(II) and Pb(II) were systematically investigated and optimized. The limits of detection (LODs) for Cd(II) and Pb(II) were calculated as 0.37 μg L{sup −1} and 8.8 μg L{sup −1}, respectively. The relative standard deviation percentages (RSDs) (N = 5) for Cd(II) and Pb(II) were 7.2%, and 5.0%, respectively. The accuracy of the developed procedure was validated by the analysis of certified reference materials (TMDA-53.3 Fortified Water, TMDA-70 Fortified Water, SPS-WW2 Waste Water, NCSDC-73349 Bush Branches and Leaves) and by addition/recovery analysis. The quantitative recoveries were obtained for the analysis of certified reference materials and addition/recovery tests. The method was successfully applied to the analysis of cadmium and lead in water, food, cigarette and hair samples. - Highlights: • The synthesis of bovine serum albumin-Cu(II) hybrid nanoflowers is reported. • The nanoflowers were utilized for solid phase microextraction of

  17. The Bohr Correspondence Principle: Kepler Orbits of the Electron in a Hydrogen Atom

    Indian Academy of Sciences (India)

    2016-06-01

    We consider the quantum-mechanical non-relativistichydrogen atom. We show that for boundstates with size much larger than the Bohr radius,one can construct a wave packet that is localizedin space corresponding to a classical particlemoving in a circular orbit.

  18. Lorentz Trial Function for the Hydrogen Atom: A Simple, Elegant Exercise

    Science.gov (United States)

    Sommerfeld, Thomas

    2011-01-01

    The quantum semester of a typical two-semester physical chemistry course is divided into two parts. The initial focus is on quantum mechanics and simple model systems for which the Schrodinger equation can be solved in closed form, but it then shifts in the second half to atoms and molecules, for which no closed solutions exist. The underlying…

  19. Renormalization shielding and eikonal analysis on the atomic collision in dense partially ionized hydrogen plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sung Soo [Department of Applied Mathematics, Hanyang University, Ansan, Kyunggi-Do 426-791 (Korea, Republic of); Jung, Young-Dae [Department of Applied Physics and Department of Bionanotechnology, Hanyang University, Ansan, Kyunggi-Do 426-791 (Korea, Republic of); Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 Eighth Street, Troy, New York 12180-3590 (United States)

    2013-12-15

    The renormalization plasma screening effects on the electron-ion collision are investigated in dense partially ionized hydrogen plasmas. The Hamilton-Jacobi and eikonal methods with the effective interaction potential are employed to obtain the eikonal scattering phase shift and eikonal cross section for the electron-ion collision. It is found that the influence of renormalization screening strongly suppresses the eikonal scattering phase shift as well as the eikonal cross section, especially, for small impact parameter regions. In addition, the renormalization screening effect reduces the total eikonal cross section in all energy domains. The variation of the renormalization effects on the electron-ion collision in dense partially ionized hydrogen plasmas is also discussed.

  20. Hydrogen atom trapping in a self-organized one-dimensional dimer

    Directory of Open Access Journals (Sweden)

    Tsuyoshi Takami

    2014-09-01

    Full Text Available Metal–organic frameworks (MOFs have attracted widespread attention owing to their unusual structure and properties produced by their nanospaces. However, many MOFs possess the similar three-dimensional frameworks, limiting their structural variety and operating capacity for hydrogen storage under ambient conditions. Here we report the synthesis and structural characterization of a single-crystal one-dimensional dimer whose structure, operating capacity, and physical mechanism contrast with those of existing MOFs. The hydrogen storage capacity of 2.6 wt.% is comparable to the highest capacity achieved by existing MOFs at room temperature. This exceptional storage capacity is realized by self-organization during crystal growth using a weak base.

  1. Proton polarizability effect in the Lamb shift of the hydrogen atom

    CERN Document Server

    Martynenko, A P

    2006-01-01

    The proton polarizability correction to the Lamb shift of electronic and muonic hydrogen is calculated on the basis of isobar model and experimental data on the structure functions of deep inelastic lepton-nucleon scattering. The contributions of the Born terms, vector-meson exchanges and nucleon resonances are taken into account in the construction of the photoabsorption cross sections for transversely and longitudinally polarized virtual photons sigma_{T,L}.

  2. Ti-decorated graphitic-C3N4 monolayer: A promising material for hydrogen storage

    Science.gov (United States)

    Zhang, Weibin; Zhang, Zhijun; Zhang, Fuchun; Yang, Woochul

    2016-11-01

    Ti-decorated graphitic carbon nitride (g-C3N4) monolayer as a promising material system for high-capacity hydrogen storage is proposed through density functional theory calculations. The stability and hydrogen adsorption of Ti-decorated g-C3N4 is analyzed by computing the adsorption energy, the charge population, and electronic density of states. The most stable decoration site of Ti atom is the triangular N hole in g-C3N4 with an adsorption energy of -7.58 eV. The large diffusion energy barrier of the adsorbed Ti atom of ∼6.00 eV prohibits the cluster formation of Ti atoms. The electric field induced by electron redistribution of Ti-adsorbed porous g-C3N4 significantly enhanced hydrogen adsorption up to five H2 molecules at each Ti atom with an average adsorption energy of -0.30 eV/H2. The corresponding hydrogen capacity reaches up to 9.70 wt% at 0 K. In addition, the hydrogen capacity is predicted to be 6.30 wt% at 233 K and all adsorbed H2 are released at 393 K according to molecular dynamics simulation. Thus, the Ti-decorated g-C3N4 monolayer is suggested to be a promising material for hydrogen storage suggested by the DOE for commercial applications.

  3. The Dynamics and Structures of Adsorbed Surfaces

    DEFF Research Database (Denmark)

    Nielsen, M; Ellenson, W. D.; McTague, J. P.

    1978-01-01

    of molecules such as NH3 or the internal modes of adsorbed molecules such as C4H10. Neutron scattering measurements where substrates other than graphite products are used as the adsorbents will not be reviewed here. However, the power of the technique will be demonstrated in an example of H2 physisorbed...... to activated alumina and in an example where hydrogen is chemisorbed to Raney nickel...

  4. Experimental investigations of electron capture from atomic hydrogen and deuterium by alpha particles. Final report, September 15, 1984--September 14, 1993

    Energy Technology Data Exchange (ETDEWEB)

    Gay, T.J.

    1994-06-01

    The authors have succeeded in making state-selective measurements of charge capture by doubly-ionized helium colliding with ground-state neutral helium atoms, but failed to achieve the primary goal, which was to investigate atomic hydrogen targets. They discuss a number of ancillary experiments and calculations of relevance for fusion energy production that they have done. Reprints and preprints of publications resulting from this work are contained in an appendix.

  5. Water-Soluble Iron(IV)-Oxo Complexes Supported by Pentapyridine Ligands: Axial Ligand Effects on Hydrogen Atom and Oxygen Atom Transfer Reactivity.

    Science.gov (United States)

    Chantarojsiri, Teera; Sun, Yujie; Long, Jeffrey R; Chang, Christopher J

    2015-06-15

    We report the photochemical generation and study of a family of water-soluble iron(IV)-oxo complexes supported by pentapyridine PY5Me2-X ligands (PY5Me2 = 2,6-bis(1,1-bis(2-pyridyl)ethyl)pyridine; X = CF3, H, Me, or NMe2), in which the oxidative reactivity of these ferryl species correlates with the electronic properties of the axial pyridine ligand. Synthesis of a systematic series of [Fe(II)(L)(PY5Me2-X)](2+) complexes, where L = CH3CN or H2O, and characterizations by several methods, including X-ray crystallography, cyclic voltammetry, and Mössbauer spectroscopy, show that increasing the electron-donating ability of the axial pyridine ligand tracks with less positive Fe(III)/Fe(II) reduction potentials and quadrupole splitting parameters. The Fe(II) precursors are readily oxidized to their Fe(IV)-oxo counterparts using either chemical outer-sphere oxidants such as CAN (ceric ammonium nitrate) or flash-quench photochemical oxidation with [Ru(bpy)3](2+) as a photosensitizer and K2S2O8 as a quencher. The Fe(IV)-oxo complexes are capable of oxidizing the C-H bonds of alkane (4-ethylbenzenesulfonate) and alcohol (benzyl alcohol) substrates via hydrogen atom transfer (HAT) and an olefin (4-styrenesulfonate) substrate by oxygen atom transfer (OAT). The [Fe(IV)(O)(PY5Me2-X)](2+) derivatives with electron-poor axial ligands show faster rates of HAT and OAT compared to their counterparts supported by electron-rich axial donors, but the magnitudes of these differences are relatively modest.

  6. Entropy production and efficiency analysis of the Bunsen reaction in the General Atomic sulfur-iodine thermochemical hydrogen production cycle

    Energy Technology Data Exchange (ETDEWEB)

    Davis, M.E.; Conger, W.L.

    1980-01-01

    An entropy production and efficiency analysis of the first reaction in the General Atomic sulfur-iodine thermochemical hydrogen production cycle has been carried out by simulating the reaction including the mixing of reactants and separation of the resulting phases. The reaction: 2H/sub 2/O(L) + SO/sub 2/(g) + (excess) I/sub 2/(g) = H/sub 2/SO/sub 4/ (sol)(Phase I) + 2 HI core (Phase II) was simulated at 388 K, which is slightly above the melting point of I/sup 2/. Analysis of only this reaction shows that the reaction should be run at 15 to 25% I/sub 2/ reacted and the greatest excess of H/sub 2/O which will produce two product phases. Actual operating conditions are however dependent on the total processing scheme. An entropy production and efficiency analysis along with economic factors for the entire process is necessary to obtain these conditions.

  7. A study of pseudoresonances in the application of the Schwinger variational principle to electron scattering from atomic hydrogen

    Science.gov (United States)

    Weatherford, Charles A.; Odom, Gregory; Tucker, Roy

    1989-01-01

    The Schwinger variational principle is applied to s-wave electron-hydrogen atom scattering. Computationally, consistent with a recent paper by Apagyi et al. (1988), there are pseudoresonances at the static exchange level of approximation, but not at the static level. The T-matrix as well as the K-matrix version of the Schwinger principle is used with a real Slater basis, and the same results are obtained in both. The origin of the pseudoresonances from singularities in the separable potential that is effectively employed in the Lippman-Schwinger equation from which the Schwinger variational principle can be derived. The determination of the pseudoresonance parameters from the separable potential is computationally inexpensive and may be used to predict the pseudoresonance parameters for the scattering calculations so as to avoid them.

  8. Extracting Closed Classical Orbits from Quantum Recurrence Spectra of a Non-Hydrogenic Atom in Parallel Electric and Magnetic Fields

    Institute of Scientific and Technical Information of China (English)

    WANG De-Hua; LIN Sheng-Lu

    2004-01-01

    @@ We show how to extract the closed orbits from the quantum spectra data. According to the closed orbit theory,each closed orbit produces a sharp peak in the recurrence spectra of a non-hydrogenic atom in parallel electric and magnetic fields. For a given initial state, closed-orbit theory gives the dependence of this recurrence amplitude on the initial angle of an orbit. By comparing the recurrence amplitude for different initial states, we can determine the initial angles of the closed classical orbits from the quantum recurrence spectra. Therefore, by integrating the Hamiltonian motion equations, we can obtain the closed orbits directly. This method can also be used to extract the closed orbits from the experimental data.

  9. Slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds: the importance of intrinsic barriers.

    Science.gov (United States)

    Waidmann, Christopher R; Zhou, Xin; Tsai, Erin A; Kaminsky, Werner; Hrovat, David A; Borden, Weston Thatcher; Mayer, James M

    2009-04-08

    Reactions are described that interconvert vanadium(IV) oxo-hydroxo complexes [V(IV)O(OH)(R(2)bpy)(2)]BF(4) (1a-c) and vanadium(V) dioxo complexes [V(V)O(2)(R(2)bpy)(2)]BF(4) (2a-c) [R(2)bpy = 4,4'-di-tert-butyl-2,2'-bipyridine ((t)Bu(2)bpy), a; 4,4'-dimethyl-2,2'-bipyridine (Me(2)bpy), b; 2,2'-bipyridine (bpy), c]. These are rare examples of pairs of isolated, sterically unencumbered, first-row metal-oxo/hydroxo complexes that differ by a hydrogen atom (H(+) + e(-)). The V(IV)-(t)Bu(2)bpy derivative 1a has a useful (1)H NMR spectrum, despite being paramagnetic. Complex 2a abstracts H(*) from organic substrates with weak O-H and C-H bonds, converting 2,6-(t)Bu(2)-4-MeO-C(6)H(2)OH (ArOH) and 2,2,6,6-tetramethyl-N-hydroxypiperidine (TEMPOH) to their corresponding radicals ArO(*) and TEMPO, hydroquinone to benzoquinone, and dihydroanthracene to anthracene. The equilibrium constant for 2a + ArOH 1a + ArO(*) is (4 +/- 2) x 10(-3), implying that the VO-H bond dissociation free energy (BDFE) is 70.6 +/- 1.2 kcal mol(-1). Consistent with this value, 1a is oxidized by 2,4,6-(t)Bu(3)C(6)H(2)O(*). All of these reactions are surprisingly slow, typically occurring over hours at ambient temperatures. The net hydrogen-atom pseudo-self-exchange 1a + 2b 2a + 1b, using the (t)Bu- and Me-bpy substituents as labels, also occurs slowly, with k(se) = 1.3 x 10(-2) M(-1) s(-1) at 298 K, DeltaH(double dagger) = 15 +/- 2 kcal mol(-1), and DeltaS(double dagger) = 16 +/- 5 cal mol(-1) K. Using this k(se) and the BDFE, the vanadium reactions are shown to follow the Marcus cross relation moderately well, with calculated rate constants within 10(2) of the observed values. The vanadium self-exchange reaction is ca. 10(6) slower than that for the related Ru(IV)O(py)(bpy)(2)(2+)/Ru(III)OH(py)(bpy)(2)(2+) self-exchange. The origin of this dramatic difference has been probed with DFT calculations on the self-exchange reactions of 1c + 2c and on monocationic ruthenium complexes with pyrrolate or

  10. The gravitational analogue to the hydrogen atom (A summer study at the borders of quantum mechanics and general relativity)

    CERN Document Server

    Kober, M; Koch, B; Bleicher, Marcus; Kober, Martin; Koch, Ben

    2007-01-01

    This article reports on a student summer project performed in 2006 at the University of Frankfurt. It is addressed to undergraduate students familiar with the basic principles of relativistic quantum mechanics and general relativity. The aim of the project was to study the Dirac equation in curved space time. To obtain the general relativistic Dirac equation we use the formulation of gravity as a gauge theory in the first part. After these general considerations we restrict the further discussion to the special case of the Schwarzschild metric. This setting corresponds to the hydrogen atom, with the electromagnetic field replaced by gravity. Although there is a singularity at the event horizon it turns out that a regular solution of the time independent Dirac equation exists. Finally the Dirac equation is solved numerically using suitable boundary conditions.

  11. Lewis‐Acid‐assisted Hydrogen Atom Transfer to Manganese(V)‐Oxo Corrole through Valence Tautomerization

    OpenAIRE

    Bougher, Curt J.; Abu‐Omar, Mahdi M.

    2016-01-01

    Abstract The kinetics of formation of the valence tautomers (tpfc⋅)MnIV(O−LA)] n+ [where LA=ZnII, CaII, ScIII, YbIII, B(C6F5)3, and trifluoroacetic acid (TFA); tpfc=5,10,15‐tris(pentafluorophenyl) corrole] from (tpfc)MnV(O) were followed by UV/Vis spectroscopy, giving second‐order rate constants ranging over five orders of magnitude from 10−2 for Ca to 103  m −1 s−1 for Sc. Hydrogen atom transfer (HAT) rates from 2,4‐di‐tert‐butyl phenol (2,4‐DTBP) to the various Lewis acid valence tautomers ...

  12. Ultrathin Coating of Confined Pt Nanocatalysts by Atomic Layer Deposition for Enhanced Catalytic Performance in Hydrogenation Reactions.

    Science.gov (United States)

    Wang, Meihua; Gao, Zhe; Zhang, Bin; Yang, Huimin; Qiao, Yan; Chen, Shuai; Ge, Huibin; Zhang, Jiankang; Qin, Yong

    2016-06-13

    Metal-support interfaces play a prominent role in heterogeneous catalysis. However, tailoring the metal-support interfaces to realize full utilization remains a major challenge. In this work, we propose a graceful strategy to maximize the metal-oxide interfaces by coating confined nanoparticles with an ultrathin oxide layer. This is achieved by sequential deposition of ultrathin Al2 O3 coats, Pt, and a thick Al2 O3 layer on carbon nanocoils templates by atomic layer deposition (ALD), followed by removal of the templates. Compared with the Pt catalysts confined in Al2 O3 nanotubes without the ultrathin coats, the ultrathin coated samples have larger Pt-Al2 O3 interfaces. The maximized interfaces significantly improve the activity and the protecting Al2 O3 nanotubes retain the stability for hydrogenation reactions of 4-nitrophenol. We believe that applying ALD ultrathin coats on confined catalysts is a promising way to achieve enhanced performance for other catalysts.

  13. Hydrogen

    Directory of Open Access Journals (Sweden)

    John O’M. Bockris

    2011-11-01

    Full Text Available The idea of a “Hydrogen Economy” is that carbon containing fuels should be replaced by hydrogen, thus eliminating air pollution and growth of CO2 in the atmosphere. However, storage of a gas, its transport and reconversion to electricity doubles the cost of H2 from the electrolyzer. Methanol made with CO2 from the atmosphere is a zero carbon fuel created from inexhaustible components from the atmosphere. Extensive work on the splitting of water by bacteria shows that if wastes are used as the origin of feed for certain bacteria, the cost for hydrogen becomes lower than any yet known. The first creation of hydrogen and electricity from light was carried out in 1976 by Ohashi et al. at Flinders University in Australia. Improvements in knowledge of the structure of the semiconductor-solution system used in a solar breakdown of water has led to the discovery of surface states which take part in giving rise to hydrogen (Khan. Photoelectrocatalysis made a ten times increase in the efficiency of the photo production of hydrogen from water. The use of two electrode cells; p and n semiconductors respectively, was first introduced by Uosaki in 1978. Most photoanodes decompose during the photoelectrolysis. To avoid this, it has been necessary to create a transparent shield between the semiconductor and its electronic properties and the solution. In this way, 8.5% at 25 °C and 9.5% at 50 °C has been reached in the photo dissociation of water (GaP and InAs by Kainthla and Barbara Zeleney in 1989. A large consortium has been funded by the US government at the California Institute of Technology under the direction of Nathan Lewis. The decomposition of water by light is the main aim of this group. Whether light will be the origin of the post fossil fuel supply of energy may be questionable, but the maximum program in this direction is likely to come from Cal. Tech.

  14. The reaction of nitromethane with hydrogen and deuterium atoms in the gas phase. A mechanistic study

    DEFF Research Database (Denmark)

    Lund Thomsen, E.; Nielsen, O.J.; Egsgaard, H.

    1993-01-01

    The mechanism of the reaction between H and CH3NO2, has been studied in a discharge flow system using electron paramagnetic resonance and modulated molecular beam mass spectrometry for the detection of reactants and products. Deuterium atoms have, in addition to CD3NO2, been used to support...... the proposed reaction mechanism. The reaction was studied with the atomic reactant in slight excess at 298 K and a total pressure of 2 Torr. Two concurrent reaction channels: (1a) H+CH3NO2-->HONO+.CH3 and (1b) H+CH3NO2-->CH3NO+.OH were observed. The branching ratio, k1a/(k1a+k1b), is 0.7+/-0.2....

  15. The virial theorem for the smoothly and sharply, penetrably and impenetrably confined hydrogen atom.

    Science.gov (United States)

    Katriel, Jacob; Montgomery, H E

    2012-09-21

    Confinement of atoms by finite or infinite boxes containing sharp (discontinuous) jumps has been studied since the fourth decade of the previous century, modelling the effect of external pressure. Smooth (continuous) counterparts of such confining potentials, that depend on a parameter such that in an appropriate limit they coincide with the sharp confining potentials, are investigated, with an emphasis on deriving the corresponding virial and Hellmann-Feynman theorems.

  16. The virial theorem for the smoothly and sharply, penetrably and impenetrably confined hydrogen atom

    Energy Technology Data Exchange (ETDEWEB)

    Katriel, Jacob [Department of Chemistry, Technion, Haifa 32000 (Israel) and Nazareth Academic Institute, Nazareth 16100 (Israel); Montgomery, H. E. Jr. [Chemistry Program, Centre College, Danville, Kentucky 40422 (United States)

    2012-09-21

    Confinement of atoms by finite or infinite boxes containing sharp (discontinuous) jumps has been studied since the fourth decade of the previous century, modelling the effect of external pressure. Smooth (continuous) counterparts of such confining potentials, that depend on a parameter such that in an appropriate limit they coincide with the sharp confining potentials, are investigated, with an emphasis on deriving the corresponding virial and Hellmann-Feynman theorems.

  17. Handshake electron transfer from hydrogen Rydberg atoms incident at a series of metallic thin films

    CERN Document Server

    Gibbard, Jemma A

    2016-01-01

    Thin metallic films have a 1D quantum well along the surface normal direction, which yields particle-in-a-box style electronic quantum states. However the quantum well is not infinitely deep and the wavefunctions of these states penetrate outside the surface where the electron is bound by its own image-charge attraction. Therefore a series of discrete, vacant states reach out from the thin film into the vacuum increasing the probability of electron transfer from an external atom or molecule to the thin film, especially for the resonant case where the quantum well energy matches that of the Rydberg atom. We show that `handshake' electron transfer from a highly excited Rydberg atom to these thin-film states is experimentally measurable. Thicker films, have a wider 1D box, changing the energetic distribution and image-state contribution to the thin film wavefunctions, resulting in more resonances. Calculations successfully predict the number of resonances and the nature of the thin-film wavefunctions for a given...

  18. Handshake electron transfer from hydrogen Rydberg atoms incident at a series of metallic thin films.

    Science.gov (United States)

    Gibbard, J A; Softley, T P

    2016-06-21

    Thin metallic films have a 1D quantum well along the surface normal direction, which yields particle-in-a-box style electronic quantum states. However the quantum well is not infinitely deep and the wavefunctions of these states penetrate outside the surface where the electron is bound by its own image-charge attraction. Therefore a series of discrete, vacant states reach out from the thin film into the vacuum increasing the probability of electron transfer from an external atom or molecule to the thin film, especially for the resonant case where the quantum well energy matches that of the atom. We show that "handshake" electron transfer from a highly excited Rydberg atom to these thin-film states is experimentally measurable. Thicker films have a wider 1D box, changing the energetic distribution and image-state contribution to the thin film wavefunctions, resulting in more resonances. Calculations successfully predict the number of resonances and the nature of the thin-film wavefunctions for a given film thickness.

  19. Cubic H3S around 200 GPa: An atomic hydrogen superconductor stabilized by sulfur

    Science.gov (United States)

    Papaconstantopoulos, D. A.; Klein, B. M.; Mehl, M. J.; Pickett, W. E.

    2015-05-01

    The multiple scattering-based theory of Gaspari and Gyorffy for the electron-ion matrix element in close packed metals is applied to I m 3 ¯m H3S , which has been predicted by Duan et al. and Bernstein et al. to be the stable phase at this stoichiometry around 190 GPa, thus is the leading candidate to be the phase observed to superconduct at 190 K by Drozdov, Eremets, and Troyan. The nearly perfect separation of vibrational modes into those of S and of H character provides a simplification that enables identification of contributions of the two atoms separately. The picture that arises is basically that of superconducting atomic H stabilized by strong covalent mixing with S p and d character. The reported isotope shift is much larger than the theoretical one, suggesting there is large anharmonicity in the H vibrations. Given the relative unimportance of sulfur, hydrides of lighter atoms at similarly high pressures may also lead to high temperature superconductivity.

  20. Atomic hydrogen and diatomic titanium-monoxide molecular spectroscopy in laser-induced plasma

    Science.gov (United States)

    Parigger, Christian G.; Woods, Alexander C.

    2017-03-01

    This article gives a brief review of experimental studies of hydrogen Balmer series emission spectra. Ongoing research aims to evaluate early plasma evolution following optical breakdown in laboratory air. Of interest is as well laser ablation of metallic titanium and characterization of plasma evolution. Emission of titanium monoxide is discussed together with modeling of diatomic spectra to infer temperature. The behavior of titanium particles in plasma draws research interests ranging from the modeling of stellar atmospheres to the enhancement of thin film production via pulsed laser deposition.

  1. Influence of Atomic Hydrogen, Band Bending, and Defects in the Top Few Nanometers of Hydrothermally Prepared Zinc Oxide Nanorods

    Science.gov (United States)

    Al-Saadi, Mubarak J.; Al-Harthi, Salim H.; Kyaw, Htet H.; Myint, Myo T. Z.; Bora, Tanujjal; Laxman, Karthik; Al-Hinai, Ashraf; Dutta, Joydeep

    2017-01-01

    We report on the surface, sub-surface (top few nanometers) and bulk properties of hydrothermally grown zinc oxide (ZnO) nanorods (NRs) prior to and after hydrogen treatment. Upon treating with atomic hydrogen (H*), upward and downward band bending is observed depending on the availability of molecular H2O within the structure of the NRs. In the absence of H2O, the H* treatment demonstrated a cleaning effect of the nanorods, leading to a 0.51 eV upward band bending. In addition, enhancement in the intensity of room temperature photoluminescence (PL) signals due to the creation of new surface defects could be observed. The defects enhanced the visible light activity of the ZnO NRs which were subsequently used to photocatalytically degrade aqueous phenol under simulated sunlight. On the contrary, in the presence of H2O, H* treatment created an electronic accumulation layer inducing downward band bending of 0.45 eV ( 1/7th of the bulk ZnO band gap) along with the weakening of the defect signals as observed from room temperature photoluminescence spectra. The results suggest a plausible way of tailoring the band bending and defects of the ZnO NRs through control of H2O/H* species.

  2. Ph(i-PrO)SiH2: An Exceptional Reductant for Metal-Catalyzed Hydrogen Atom Transfers.

    Science.gov (United States)

    Obradors, Carla; Martinez, Ruben M; Shenvi, Ryan A

    2016-04-13

    We report the discovery of an outstanding reductant for metal-catalyzed radical hydrofunctionalization reactions. Observations of unexpected silane solvolysis distributions in the HAT-initiated hydrogenation of alkenes reveal that phenylsilane is not the kinetically preferred reductant in many of these transformations. Instead, isopropoxy(phenyl)silane forms under the reaction conditions, suggesting that alcohols function as important silane ligands to promote the formation of metal hydrides. Study of its reactivity showed that isopropoxy(phenyl)silane is an exceptionally efficient stoichiometric reductant, and it is now possible to significantly decrease catalyst loadings, lower reaction temperatures, broaden functional group tolerance, and use diverse, aprotic solvents in iron- and manganese-catalyzed hydrofunctionalizations. As representative examples, we have improved the yields and rates of alkene reduction, hydration, hydroamination, and conjugate addition. Discovery of this broadly applicable, chemoselective, and solvent-versatile reagent should allow an easier interface with existing radical reactions. Finally, isotope-labeling experiments rule out the alternative hypothesis of hydrogen atom transfer from a redox-active β-diketonate ligand in the HAT step. Instead, initial HAT from a metal hydride to directly generate a carbon-centered radical appears to be the most reasonable hypothesis.

  3. Hydrogen spillover on DV (555-777) graphene – vanadium cluster system: First principles study

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, E. Mathan, E-mail: ranjit.t@res.srmuniv.ac.in, E-mail: mathanranjitha@gmail.com; Thapa, Ranjit, E-mail: ranjit.t@res.srmuniv.ac.in, E-mail: mathanranjitha@gmail.com [SRM Research Institute, SRM University, Kattankulathur, Tamil Nadu - 603203 (India); P, Sabarikirishwaran [Department of Physics and Nanotechnology, SRM University, Kattankulathur, Tamil Nadu - 603203 (India)

    2015-06-24

    Using dispersion corrected density functional theory (DFT+D), the interaction of Vanadium adatom and cluster with divacancy (555-777) defective graphene sheet has been studied elaborately. We explore the prospect of hydrogen storage on V{sub 4} cluster adsorbed divacancy graphene system. It has been observed that V{sub 4} cluster (acting as a catalyst) can dissociate the H{sub 2} molecule into H atoms with very low barrier energy. We introduce the spillover of the atomic hydrogen throughout the surface via external mediator gallane (GaH{sub 3}) to form a hydrogenated system.

  4. Hydrogen-based electrochemical energy storage

    Science.gov (United States)

    Simpson, Lin Jay

    2013-08-06

    An energy storage device (100) providing high storage densities via hydrogen storage. The device (100) includes a counter electrode (110), a storage electrode (130), and an ion conducting membrane (120) positioned between the counter electrode (110) and the storage electrode (130). The counter electrode (110) is formed of one or more materials with an affinity for hydrogen and includes an exchange matrix for elements/materials selected from the non-noble materials that have an affinity for hydrogen. The storage electrode (130) is loaded with hydrogen such as atomic or mono-hydrogen that is adsorbed by a hydrogen storage material such that the hydrogen (132, 134) may be stored with low chemical bonding. The hydrogen storage material is typically formed of a lightweight material such as carbon or boron with a network of passage-ways or intercalants for storing and conducting mono-hydrogen, protons, or the like. The hydrogen storage material may store at least ten percent by weight hydrogen (132, 134) at ambient temperature and pressure.

  5. Long-range interactions of hydrogen atoms in excited states. II. Hyperfine-resolved (2 S -2 S ) systems

    Science.gov (United States)

    Jentschura, U. D.; Debierre, V.; Adhikari, C. M.; Matveev, A.; Kolachevsky, N.

    2017-02-01

    The interaction of two excited hydrogen atoms in metastable states constitutes a theoretically interesting problem because of the quasidegenerate 2 P1 /2 levels that are removed from the 2 S states only by the Lamb shift. The total Hamiltonian of the system is composed of the van der Waals Hamiltonian, the Lamb shift, and the hyperfine effects. The van der Waals shift becomes commensurate with the 2 S -2 P3 /2 fine-structure splitting only for close approach (R Hamiltonian matrix a priori is of dimension 64. A careful analysis of the symmetries of the the problem allows one to reduce the dimensionality of the most involved irreducible submatrix to 12. We determine the Hamiltonian matrices and the leading-order van der Waals shifts for states that are degenerate under the action of the unperturbed Hamiltonian (Lamb shift plus hyperfine structure). The leading first- and second-order van der Waals shifts lead to interaction energies proportional to 1 /R3 and 1 /R6 and are evaluated within the hyperfine manifolds. When both atoms are metastable 2 S states, we find an interaction energy of order Ehχ (a0/R ) 6 , where Eh and L are the Hartree and Lamb shift energies, respectively, and χ =Eh/L ≈6.22 ×106 is their ratio.

  6. Development of Two-Photon Pump Polarization Spectroscopy Probe Technique Tpp-Psp for Measurements of Atomic Hydrogen .

    Science.gov (United States)

    Satija, Aman; Lucht, Robert P.

    2015-06-01

    Atomic hydrogen (H) is a key radical in combustion and plasmas. Accurate knowledge of its concentration can be used to better understand transient phenomenon such as ignition and extinction in combustion environments. Laser induced polarization spectroscopy is a spatially resolved absorption technique which we have adapted for quantitative measurements of H atom. This adaptation is called two-photon pump, polarization spectroscopy probe technique (TPP-PSP) and it has been implemented using two different laser excitation schemes. The first scheme involves the two-photon excitation of 1S-2S transitions using a linearly polarized 243-nm beam. An anisotropy is created amongst Zeeman states in 2S-3P levels using a circularly polarized 656-nm pump beam. This anisotropy rotates the polarization of a weak, linearly polarized probe beam at 656 nm. As a result, the weak probe beam "leaks" past an analyzer in the detection channel and is measured using a PMT. This signal can be related to H atom density in the probe volume. The laser beams were created by optical parametric generation followed by multiple pulse dye amplification stages. This resulted in narrow linewidth beams which could be scanned in frequency domain and varied in energy. This allowed us to systematically investigate saturation and Stark effect in 2S-3P transitions with the goal of developing a quantitative H atom measurement technique. The second scheme involves the two-photon excitation of 1S-2S transitions using a linearly polarized 243-nm beam. An anisotropy is created amongst Zeeman states in 2S-4P transitions using a circularly polarized 486-nm pump beam. This anisotropy rotates the polarization of a weak, linearly polarized probe beam at 486 nm. As a result the weak probe beam "leaks" past an analyzer in the detection channel and is measured using a PMT. This signal can be related to H atom density in the probe volume. A dye laser was pumped by third harmonic of a Nd:YAG laser to create a laser beam

  7. Electronic processes near kinematic threshold for grazing scattering of fast hydrogen atoms from a LiF(0 0 1) surface

    CERN Document Server

    Lederer, S; Winter, H; Aumayr, F; Winter, H P; Staemmler, V

    2003-01-01

    In coincident studies on projectile energy loss and number distributions of emitted electrons for scattering of hydrogen atoms from an atomically clean and flat LiF(0 0 1) surface we derive probabilities for emission of electrons and production of surface excitons near their respective kinematic thresholds. We analyze our data in terms of electron transfer in binary atomic collisions with one collision partner being embedded at the anion site of an ionic crystal and derive information on the energy defects in these collisions.

  8. Partial Wave Cross Sections for Collisions between Helium Atoms and Hydrogen Halide Molecules

    Institute of Scientific and Technical Information of China (English)

    YU Chun-Ri; CHENG Xin-Lu; YANG Xiang-Dong

    2007-01-01

    The close-coupling method is utilized to calculate partial cross sections for elastic and inelastic scattering of He atoms with HX (X=F, Cl, Br) molecule based on the CCSD (T) potential energy surfaces obtained in the previous research. The calculation is performed at the incident energy of 200 me V. The rationality of our results has been confirmed by comparison with the available theoretical results. The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with the reduced mass of the three systems is obtained.

  9. A fresh look at 3D microwave ionization curves of hydrogen Rydberg atoms

    CERN Document Server

    Rockwell, G N; Clausen, T; Hoffman, V F; Clausen, Th.

    2001-01-01

    Analytical arguments and numerical simulations suggest that the shapes of 3D microwave ionization curves measured by Koch and collaborators (see P. M. Koch and K. A. H. van Leeuwen, Phys. Rep. {\\bf 255}, 289 (1995)) depend only weakly on the angular momentum of the atoms in the initial microcanonical ensemble, but strongly on the principal quantum number and the magnetic quantum number. Based on this insight, coupled with the computational power of a high-end 60-node Beowulf PC cluster, we present the first 3D quantum calculations of microwave ionization curves in the experimentally relevant parameter regime.

  10. Is There a Need to Discuss Atomic Orbital Overlap When Teaching Hydrogen-Halide Bond Strength and Acidity Trends in Organic Chemistry?

    Science.gov (United States)

    Devarajan, Deepa; Gustafson, Samantha J.; Bickelhaupt, F. Matthias; Ess, Daniel H.

    2015-01-01

    Undergraduate organic chemistry textbooks and Internet websites use a variety of approaches for presenting and explaining the impact of halogen atom size on trends in bond strengths and/or acidity of hydrogen halides. In particular, several textbooks and Internet websites explain these trends by invoking decreasing orbital overlap between the…

  11. Spectroscopic determination of highly nonequilibrium velocity spectra of hydrogen atoms in H{sub 2} + Ne, Ar, Kr hollow-cathode discharges

    Energy Technology Data Exchange (ETDEWEB)

    Lavrov, B.P.; Mel`nikov, A.S. [St. Petersburg State Univ., Peterhof (Russian Federation)

    1995-12-01

    Energy distribution functions of excited (into the state with principal quantum number n = 3) and normal hydrogen atoms in plasma of a hollow-cathode discharge in an H{sub 2} + Ar mixture are determined in the range of 0-120 eV from Doppler profiles of spectral lines of the Balmer series. The distribution functions are found to be substantially nonequilibrium. The analysis of spectral profiles of H{sub {alpha}}lines in plasma of a high-volt-age hollow-cathode discharge in pure hydrogen shows that a part of the high-velocity excited hydrogen atoms is formed through charge exchange of negative H{sup {minus}} ions. Estimates show that the concentration of high-velocity H{sup {minus}} ions does not exceed several percent of the concentration of positive ions and increases with hydrogen pressure. Estimates of relative cross sections for excitation of hydrogen atoms to levels with n = 3, 4, and 5 in collisions of H atorns with H{sub 2} molecules are made. 18 refs., 3 figs., 1 tab.

  12. Atomically resolved graphitic surfaces in air by atomic force microscopy.

    Science.gov (United States)

    Wastl, Daniel S; Weymouth, Alfred J; Giessibl, Franz J

    2014-05-27

    Imaging at the atomic scale using atomic force microscopy in biocompatible environments is an ongoing challenge. We demonstrate atomic resolution of graphite and hydrogen-intercalated graphene on SiC in air. The main challenges arise from the overall surface cleanliness and the water layers which form on almost all surfaces. To further investigate the influence of the water layers, we compare data taken with a hydrophilic bulk-silicon tip to a hydrophobic bulk-sapphire tip. While atomic resolution can be achieved with both tip materials at moderate interaction forces, there are strong differences in force versus distance spectra which relate to the water layers on the tips and samples. Imaging at very low tip-sample interaction forces results in the observation of large terraces of a naturally occurring stripe structure on the hydrogen-intercalated graphene. This structure has been previously reported on graphitic surfaces that are not covered with disordered adsorbates in ambient conditions (i.e., on graphite and bilayer graphene on SiC, but not on monolayer graphene on SiC). Both these observations indicate that hydrogen-intercalated graphene is close to an ideal graphene sample in ambient environments.

  13. Quantum dynamics through a wave packet method to study electron-hydrogen and atom-dihydrogen collisions; Dynamique quantique par une methode de paquets d'ondes. Etude des collisions electron-hydrogene et atome-dihydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Mouret, L

    2002-11-01

    The thesis concerns the development and implementation of numerical methods for solving the time-dependent Schroedinger equation. We first considered the case of electron-hydrogen scattering. The originality of our method is the use of a non-uniform radial grid defined by a Schwarz interpolation based on a Coulomb reference function. This grid allows many hydrogen bound states and associated matrix elements of various operators to be reproduced to machine accuracy. The wave function is propagated in time using a Split-Operator method. The efficiency of our method allows the wave function to be propagated out to large distances for all partial waves. We obtain excitation and ionization cross sections in excellent agreement with the best experimental and theoretical data. We subsequently adapted the method and the program package to study reactive atom-dihydrogen scattering. The wave packet is described using product Jacobi coordinates on a regular grid of radial coordinates combined with a basis of Legendre polynomials for the angular part (partial wave S). The wave function is analysed using a time-to-energy Fourier transform, which provides results over the energy range covered by the initial wave packet in one calculation. The method was first tested on the quasi-direct (F,H2) reaction and then applied to the indirect (C(1D),H2)reaction. The state-to-state reaction probabilities are in good agreement with those obtained by a time-independent approach. In particular, the strongly resonant structure of the (C(1D),H2) reaction probabilities is well reproduced. (author)

  14. Isotope effect in collision between helium atom and hydrogen bromide molecule

    Institute of Scientific and Technical Information of China (English)

    Yu Chun-Ri; Cheng Xin-Lu; Yang Xiang-Dong

    2008-01-01

    The anisotropic potential developed in our previous research and the close-coupling method are applied to the HBr-3He(4He,5He,6He,7He)system,and the partial cross sections(PCSs)at the incident energy of 60 meV are calculated.Based on the calculations,the influences of the isotope helium atom on PCSs are discussed in detail.The results show that the excitation PCSs converge faster than the elastic PCSs for the collision energy and the systems considered here.Also the excitation PCSs converge more rapidly for the high-excited states.The tail effect is present only in elastic scattering and low-excited states but not in high-excited states.With the increase of reduced mass of the collision system,the converging speed of the elastic and excitation PCSs slows down,and the tail effect goes up.

  15. Production of Excited Atomic Hydrogen and Deuterium from H2, D2 and HD Photodissociation

    Science.gov (United States)

    Machacek, J. R.; Andrianarijaona, V. M.; Furst, J. E.; Gay, T. J.; Kilcoyne, A. L. D.; Landers, A. L.; McLaughlin, K. W.

    2009-10-01

    We have measured the production of Lyα and Hα fluorescence from atomic H and D resulting from the photodissociation of H2, D2 and HD by linearly-polarized photons with energies between 20 and 65 eV. In this energy range, excited photofragments result primarily from the production of doubly-excited molecular species which promptly autoionize or dissociate into two neutrals. Comparison between the relative cross sections of H2 and D2 and the available theory show only qualitative agreement. We will discuss the various systematic effects which affect this and other types of synchrotron-based measurements in this energy range. Support provided by the NSF (Grant PHY-0653379), DOE (LBNL/ALS) and ANSTO (Access to Major Research Facilities Programme).

  16. Production of Atomic Hydrogen and Deuterium from H2, D2 and HD Photodissociation

    Science.gov (United States)

    Machacek, J. R.; Andrianarijaona, V. A.; Furst, J. E.; Gay, T. J.; Kilcoyne, A. L. D.; Landers, A. L.; Litaker, E. T.; McLaughlin, K. W.

    2010-03-01

    We have measured the production of Lyα and Hα fluorescence from atomic H and D resulting from the photodissociation of H2, D2 and HD by linearly-polarized photons with energies between 22 and 64 eV. In this energy range, excited photofragments result primarily from the production of doubly-excited molecular species which promptly autoionize or dissociate into two neutrals. Comparison between the current relative cross section results, previous absolute and relative experimental results and the available theory show only qualitative agreement. We will discuss the various systematic effects which affect this and other types of synchrotron-based measurements in this energy range. Support provided by the NSF (Grant PHY-0653379), DOE (LBNL/ALS) and ANSTO (Access to Major Research Facilities Programme).

  17. Dynamics of the Vacuum and Casimir Analogs to the Hydrogen Atom

    Science.gov (United States)

    White, Harold; Vera, Jerry; Bailey, Paul; March, Paul; Lawrence, Tim; Sylvester, Andre; Brady, David

    2015-01-01

    This paper will discuss the current viewpoint of the vacuum state and explore the idea of a "natural" vacuum as opposed to immutable, non-degradable vacuum. This concept will be explored for all primary quantum numbers to show consistency with observation at the level of Bohr theory. A comparison with the Casimir force per unit area will be made, and an explicit function for the spatial variation of the vacuum density around the atomic nucleus will be derived. This explicit function will be numerically modeled using the industry multi-physics tool, COMSOL(trademark), and the eigenfrequencies for the n = 1 to n = 7 states will be found and compared to expectation.

  18. Trilinear analysis of thin-layer chromatography retention of 35 model compounds chromatographed on nine adsorbents with 20 pure solvents.

    Science.gov (United States)

    Komsta, Łukasz; Skibiński, Robert; Bezpalko, Natalia; Mielniczek, Aleksandra; Stępkowska, Barbara

    2016-11-01

    The RF value dataset of 35 model compounds, chromatographed with 20 pure solvents as the mobile phase each on nine adsorbents: RP2, RP8, RP18, alumina, cellulose, CN, DIOL, NH2 , and silica, was subjected to trilinear analysis with parallel factor analysis. The two-factor optimal model explained 87% of total information in this complex dataset. The first obtained score (trend) represents two features: the presence of hydrogen bonding and heteroatoms of solute and the mean elution force of the solvent. The second trend represents molecule size, aromaticity, and number of carbons, interconnected with presence of chlorine in mobile phase. The correlation between the scores and molecular descriptors were checked to interpret these trends quantitatively. The scores of adsorbents were slightly intercorrelated, showing NH2 , alumina, and cellulose as outliers from main adsorbents cloud. The obtained results suggest that molecular size and aromaticity, connected with chlorine atoms in mobile phase, is the second source of retention variability.

  19. First principles DFT investigation of yttrium-doped graphene: Electronic structure and hydrogen storage

    Energy Technology Data Exchange (ETDEWEB)

    Desnavi, Sameerah, E-mail: sameerah-desnavi@zhcet.ac.in [Department of Electronic Engineering, ZHCET, Aligarh Muslim University, Aligarh-202002 (India); Chakraborty, Brahmananda; Ramaniah, Lavanya M. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2014-04-24

    The electronic structure and hydrogen storage capability of Yttrium-doped grapheme has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site of the hexagonal ring with a binding energy of 1.40 eV. Doping by Y makes the system metallic and magnetic with a magnetic moment of 2.11 μ{sub B}. Y decorated graphene can adsorb up to four hydrogen molecules with an average binding energy of 0.415 eV. All the hydrogen atoms are physisorbed with an average desorption temperature of 530.44 K. The Y atoms can be placed only in alternate hexagons, which imply a wt% of 6.17, close to the DoE criterion for hydrogen storage materials. Thus, this system is potential hydrogen storage medium with 100% recycling capability.

  20. Investigation of the Mechanism of Electron Capture and Electron Transfer Dissociation of Peptides with a Covalently Attached Free Radical Hydrogen Atom Scavenger.

    Science.gov (United States)

    Sohn, Chang Ho; Yin, Sheng; Peng, Ivory; Loo, Joseph A; Beauchamp, J L

    2015-11-15

    The mechanisms of electron capture and electron transfer dissociation (ECD and ETD) are investigated by covalently attaching a free-radical hydrogen atom scavenger to a peptide. The 2,2,6,6-tetramethylpiperidin-l-oxyl (TEMPO) radical was chosen as the scavenger due to its high hydrogen atom affinity (ca. 280 kJ/mol) and low electron affinity (ca. 0.45 ev), and was derivatized to the model peptide, FQX(TEMPO)EEQQQTEDELQDK. The X(TEMPO) residue represents a cysteinyl residue derivatized with an acetamido-TEMPO group. The acetamide group without TEMPO was also examined as a control. The gas phase proton affinity (882 kJ/mol) of TEMPO is similar to backbone amide carbonyls (889 kJ/mol), minimizing perturbation to internal solvation and sites of protonation of the derivatized peptides. Collision induced dissociation (CID) of the TEMPO tagged peptide dication generated stable odd-electron b and y type ions without indication of any TEMPO radical induced fragmentation initiated by hydrogen abstraction. The type and abundance of fragment ions observed in the CID spectra of the TEMPO and acetamide tagged peptides are very similar. However, ECD of the TEMPO labeled peptide dication yielded no backbone cleavage. We propose that a labile hydrogen atom in the charge reduced radical ions is scavenged by the TEMPO radical moiety, resulting in inhibition of N-Cα backbone cleavage processes. Supplemental activation after electron attachment (ETcaD) and CID of the charge-reduced precursor ion generated by electron transfer of the TEMPO tagged peptide dication produced a series of b + H (b(H)) and y + H (y(H)) ions along with some c ions having suppressed intensities, consistent with stable O-H bond formation at the TEMPO group. In summary, the results indicate that ECD and ETD backbone cleavage processes are inhibited by scavenging of a labile hydrogen atom by the localized TEMPO radical moiety. This observation supports the conjecture that ECD and ETD processes involve long