Electron scattering by hydrogen atoms
International Nuclear Information System (INIS)
Fujii, D.H.
1981-02-01
A variational method to calculate the differential cross section of the electron-hydrogen atom scattering process is presented. The second Born approximation is calculated, through a variational calculation using the energy and electronic charge simultaneously as parameters, in order to calculate the differential cross section which is written in a fractional form according to the Schwinger variational principle. Effects due to the electron change are included in the calculations. (L.C.) [pt
Multiple pole in the electron--hydrogen-atom scattering amplitude
International Nuclear Information System (INIS)
Amusia, M.Y.; Kuchiev, M.Y.
1982-01-01
It is demonstrated that the amplitude for electron--hydrogen-atom forward scattering has the third-order pole at the point E = -13.6 eV, E being the energy of the incident electron. The coefficients which characterize the pole are calculated exactly. The invalidity of the Born approximation is proved. The contribution of the pole singularity to the dispersion relation for the scattering amplitude is discussed
Forward elastic scattering of electrons by hydrogen atoms
Energy Technology Data Exchange (ETDEWEB)
Garibotti, C.R. (Instituto de Fisica Teorica, R. Pamplona 145, Sao Paulo (Brazil)); Massaro, P.A. (Bari Univ. (Italy). Ist. di Fisica)
1978-01-11
The available theoretical and experimental values for the elastic, inelastic and ionization cross-sections of electrons by hydrogen atoms are used to obtain the total cross-section. The optical theorem and a dispersion relation are used to calculate the forward e-H scattering amplitude for medium and high energies. Using this quantity the reliability of the Born expansion for elastic e-H scattering is tested.
Small-angle scattering of ions or atoms by atomic hydrogen
International Nuclear Information System (INIS)
Franco, V.
1982-01-01
A theory for small-angle scattering of arbitrary medium- or high-energy atoms or ions by atomic hydrogen is described. Results are obtained in terms of the known closed-form and easily calculable Glauber-approximation scattering amplitudes for electron-hydrogen collisions and for collisions between the nucleus (treated as one charged particle) of the ion or atom and the hydrogen atom, and in terms of the transition form factor of the arbitrary ion or atom. Applications are made to the angular differential cross sections for the excitation of atomic hydrogen to its n = 2 states by singly charged ground-state helium ions having velocities of roughly between 1/2 and 1 a.u. The differential cross sections are obtained in terms of electron-hydrogen amplitudes and the known He + ground-state form factor. Comparisons are made with other calculations and with recent measurements. The results are in good agreement with the data. It is seen that the effect of the He + electron is to produce significant constructive interference at most energies
On the proton exchange contribution to electron-hydrogen atom elastic scattering
International Nuclear Information System (INIS)
Mignaco, J.A.; Tort, A.C.
1979-05-01
It is shown that the exchange contribution to the electron-proton potential Born term in elastic electron-hydrogen atom scattering arises as the non relativistic limit from the exchange of a proton between the two participant electrons - calculated from quantum electrodynamics including properly bound states (as solution of Bethe - Salpeter equation). (Author) [pt
Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atom
DEFF Research Database (Denmark)
Simmermacher, Mats; Henriksen, Niels Engholm; Møller, Klaus Braagaard
2017-01-01
Modern pulsed X-ray sources permit time-dependent measurements of dynamical changes in atoms and molecules via non-resonant scattering. The planning, analysis, and interpretation of such experiments, however, require a firm and elaborated theoretical framework. This paper provides a detailed...... description of time-resolved X-ray scattering by non-stationary electronic wave packets in atomic systems. A consistent application of the Waller-Hartree approximation is discussed and different contributions to the total differential scattering signal are identified and interpreted. Moreover......, it is demonstrated how the scattering signal of wave packets in the hydrogen atom can be expressed analytically. This permits simulations without numerical integration and establishes a benchmark for both efficiency and accuracy. Based on that, scattering patterns of an exemplary wave packet in the hydrogen atom...
International Nuclear Information System (INIS)
Amusia, M.Ya.; Kuchiev, M.Yu.
1979-01-01
The jump in the electron - atomic-hydrogen forward scattering amplitude at the cut extending to the left from E = -0.5 au is calculated as a function of the incident electron energy, E, by using the second Born approximation. The contribution from this singularity to the dispersion relation is determined. (Auth.)
Atlas cross section for scattering of muonic hydrogen atoms on hydrogen isotope molecules
International Nuclear Information System (INIS)
Adamczak, A.; Faifman, M.P.; Ponomarev, L.I.
1996-01-01
The total cross sections of the elastic, spin-flip, and charge-exchange processes for the scattering of muonic hydrogen isotope atoms (pμ, dμ, tμ) in the ground state on the hydrogen isotope molecules (H 2 , D 2 , T 2 , HD, HT, DT) are calculated. The scattering cross sections of muonic hydrogen isotope atoms on hydrogen isotope nuclei obtained earlier in the multichannel adiabatic approach are used in the calculations. Molecular effects (electron screening, rotational and vibrational excitations of target molecules, etc.) are taken into account. The spin effects of the target molecules and of the incident muonic atoms are included. the cross sections are averaged over the Boltzmann distribution of the molecule rotational states and the Maxwellian distribution of the target molecule kinetic energies for temperatures 30, 100, 300, and 1000 K. The cross sections are given for kinetic energies of the incident muonic atoms ranging from 0.001 to 100 eV in the laboratory frame. 45 refs., 6 tabs
Optical-potential model for electron-atom scattering
International Nuclear Information System (INIS)
Callaway, J.; Oza, D.H.
1985-01-01
It is proposed that the addition of a matrix optical potential to a close-coupling calculation should lead to improved results in studies of electron-atom scattering. This procedure is described with use of a pseudostate expansion to evaluate the optical potential. The integro-differential equations are solved by a linear-algebraic method. As a test case, applications are made to electron-hydrogen scattering, and the results are compared with those obtained by other calculational procedures, and with experiment
Chaotic scattering from hydrogen atoms in a circularly polarized laser field
International Nuclear Information System (INIS)
Okon, Elias; Parker, William; Chism, Will; Reichl, Linda E.
2002-01-01
We investigate the classical dynamics of a hydrogen atom in a circularly polarized laser beam with finite radius. The spatial cutoff for the laser field allows us to use scattering processes to examine the laser-atom dynamics. We find that for certain field parameters, the delay times, the angular momentum, and the distance of closest approach of the scattered electron exhibit fractal behavior. This fractal behavior is a signature of chaos in the dynamics of the atom-field system
Electron-hydrogen atom collisions in the presence of a laser field
International Nuclear Information System (INIS)
Brandi, H.S.; Koiller, B.; Barros, H.G.P.L. de
1978-01-01
The collision of an electron and a hydrogen atom in the presence of a laser field is studied within a previously proposed approximation (based on the space translation approximation) for the bound states of the hydrogen atom. Fhe Green's function formalism is applied to derive an expression for the scattering amplitude associated to multiphoton processes. The Born-Oppenheimer approximation is obtained and numerical calculations are performed for the ls→2s inelastic excitation. It is shown as expected that exchange effects are important only for scattering processes involving low energy electrons [pt
Electron and positron atomic elastic scattering cross sections
International Nuclear Information System (INIS)
Stepanek, Jiri
2003-01-01
A method was developed to calculate the total and differential elastic-scattering cross sections for incident electrons and positrons in the energy range from 0.01 eV to 1 MeV for atoms of Z=1-100. For electrons, hydrogen, helium, nitrogen, oxygen, krypton, and xenon, and for positrons, helium, neon, and argon atoms were considered for comparison with experimental data. First, the variationally optimized atomic static potentials were calculated for each atom by solving the Dirac equations for bound electron states. Second, the Dirac equations for a free electron or positron are solved for an atom using the previously calculated static potential accomplished (in the case of electrons) by 'adjusted' Hara's exchange potential for a free-state particle. Additional to the exchange effects, the charge cloud polarization effects are considered applying the correlation-polarization potential of O'Connell and Lane (with correction of Padial and Norcross) for incident electrons, and of Jain for incident positrons. The total, cutoff and differential elastic-scattering cross sections are calculated for incident electrons and positrons with the help of the relativistic partial wave analysis. The solid state effects for scattering in solids are described by means of a muffin-tin model, i.e. the potentials of neighboring atoms are superpositioned in such a way that the resulting potential and its derivative are zero in the middle distance between the atoms. The potential of isolated atom is calculated up to the radius at which the long-range polarization potential becomes a value of -10 -8
International Nuclear Information System (INIS)
McCarthy, I.E.
1991-07-01
The coupled-channels-optical method has been implemented using two different approximations to the optical potential. The half-on-shell optical potential involves drastic approximations for numerical feasibility but still gives a good semiquantitative description of the effect of uncoupled channels on electron scattering from hydrogen, helium and sodium. The distorted-wave optical potential makes no approximations other than the weak coupling approximation for uncoupled channels. In applications to hydrogen and sodium it shows promise of describing scattering phenomena excellently at all energies. 27 refs., 5 figs
Electron scattering by trapped fermionic atoms
International Nuclear Information System (INIS)
Wang Haijun; Jhe, Wonho
2002-01-01
Considering the Fermi gases of alkali-metal atoms that are trapped in a harmonic potential, we study theoretically the elastic and inelastic scattering of the electrons by the trapped Fermi atoms and present the corresponding differential cross sections. We also obtain the stopping power for the cases that the electronic state as well as the center-of-mass state are excited both separately and simultaneously. It is shown that the elastic scattering process is no longer coherent in contrast to the electron scattering by the atomic Bose-Einstein condensate (BEC). For the inelastic scattering process, on the other hand, the differential cross section is found to be proportional to the 2/3 power of the number of the trapped atoms. In particular, the trapped fermionic atoms display the effect of ''Fermi surface,'' that is, only the energy levels near the Fermi energy have dominant contributions to the scattering process. Moreover, it is found that the stopping power scales as the 7/6 power of the atomic number. These results are fundamentally different from those of the electron scattering by the atomic BEC, mainly due to the different statistics obeyed by the trapped atomic systems
International Nuclear Information System (INIS)
Santoso, B.
1976-01-01
Green Lippmann-Schwinger functions operator representations, derivation of perturbation method using Green function and atom electron scattering, are discussed. It is concluded that by using complex coordinate places where resonances occur, can be accurately identified. The resonance can be processed further for practical purposes, for example for the separation of atom. (RUW)
Electron scattering on molecular hydrogen
International Nuclear Information System (INIS)
Wingerden, B. van.
1980-01-01
The author considers scattering phenomena which occur when a beam of electrons interacts with a molecular hydrogen gas of low density. Depending on the energy loss of the scattered electrons one can distinguish elastic scattering, excitation and (auto)ionization of the H 2 -molecule. The latter processes may also lead to dissociation. These processes are investigated in four experiments in increasing detail. (Auth.)
Convergent close-coupling calculations of low-energy positron-atomic-hydrogen scattering
International Nuclear Information System (INIS)
Bray, I.; Stelbovics, A.T.
1993-07-01
The convergent close coupling approach developed by the authors is applied to positron scattering from atomic hydrogen below the first excitation threshold. In this approach the multi-channel expansion one-electron states are obtained by diagonalizing the target Hamiltonian in a large Laguerre basis. It is demonstrated that this expansion of the scattering wave function is sufficient to reproduce the very accurate low-energy variational results, provided target states with l≤ 15 are included in the expansions. 10 refs., 1 tab
International Nuclear Information System (INIS)
Yarevsky, E.; Yakovlev, S. L.; Volkov, M. V.; Elander, N.
2014-01-01
We generalize here the splitting approach to the long range (Coulomb) interaction for the three body scattering problem. With this approach, the exterior complex rotation technique can be applied for systems with asymptotic Coulomb interaction. We illustrate the method with calculations of the electron scattering on the hydrogen atom and positive helium ion in the frame of the Temkin–Poet model. (author)
Yarevsky, E.; Yakovlev, S. L.; Elander, N.; Volkov, M. V.
2014-08-01
We generalize here the splitting approach to the long range (Coulomb) interaction for the three body scattering problem. With this approach, the exterior complex rotation technique can be applied for systems with asymptotic Coulomb interaction. We illustrate the method with calculations of the electron scattering on the hydrogen atom and positive helium ion in the frame of the Temkin-Poet model.
Variational methods in electron-atom scattering theory
Nesbet, Robert K
1980-01-01
The investigation of scattering phenomena is a major theme of modern physics. A scattered particle provides a dynamical probe of the target system. The practical problem of interest here is the scattering of a low energy electron by an N-electron atom. It has been difficult in this area of study to achieve theoretical results that are even qualitatively correct, yet quantitative accuracy is often needed as an adjunct to experiment. The present book describes a quantitative theoretical method, or class of methods, that has been applied effectively to this problem. Quantum mechanical theory relevant to the scattering of an electron by an N-electron atom, which may gain or lose energy in the process, is summarized in Chapter 1. The variational theory itself is presented in Chapter 2, both as currently used and in forms that may facilitate future applications. The theory of multichannel resonance and threshold effects, which provide a rich structure to observed electron-atom scattering data, is presented in Cha...
Non-local coupled-channels optical calculation of electron scattering by atomic hydrogen at 54.42 eV
International Nuclear Information System (INIS)
Ratnavelu, K.; McCarthy, I.E.
1990-01-01
The present study incorporates the non-local optical potentials for the continuum within the coupled-channels optical framework to study electron scattering from atomic hydrogen at 54.42 eV. Nine-state coupled-channels calculations with non-local and local continuum optical potentials were performed. The results for differential, total and ionization cross sections as well as the 2p angular correlation parameters λ and R are comparable with other non-perturbative calculations. There are still discrepancies between theory and experiment, particularly for λ and R at larger angles. (author)
Relativistic electronic dressing in laser-assisted ionization of atomic hydrogen by electron impact
International Nuclear Information System (INIS)
Attaourti, Y.; Taj, S.
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 Dirac-Volkov plane wave Born approximation 1 where we take into account only the relativistic dressing of the incident and scattered electrons. Then, we introduce the Dirac-Volkov plane wave Born approximation 2 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 nonrelativistic and the relativistic regime
Development of a Hydrogen Møller Polarimeter for Precision Parity-Violating Electron Scattering
Gray, Valerie M.
2013-10-01
Parity-violating electron scattering experiments allow for testing the Standard Model at low energy accelerators. Future parity-violating electron scattering experiments, like the P2 experiment at the Johannes Gutenberg University, Mainz, Germany, and the MOLLER and SoLID experiments at Jefferson Lab will measure observables predicted by the Standard Model to high precision. In order to make these measurements, we will need to determine the polarization of the electron beam to sub-percent precision. The present way of measuring the polarization, with Møller scattering in iron foils or using Compton laser backscattering, will not easily be able to reach this precision. The novel Hydrogen Møller Polarimeter presents a non-invasive way to measure the electron polarization by scattering the electron beam off of atomic hydrogen gas polarized in a 7 Tesla solenoidal magnetic trap. This apparatus is expected to be operational by 2016 in Mainz. Currently, simulations of the polarimeter are used to develop the detection system at College of William & Mary, while the hydrogen trap and superconducting solenoid magnet are being developed at the Johannes Gutenberg University, Mainz. I will discuss the progress of the design and development of this novel polarimeter system. This material is based upon work supported by the National Science Foundation under Grant No. PHY-1206053.
Spin entanglement in elastic electron scattering from quasi-one electron atoms
Fonseca Dos Santos, Samantha; Bartschat, Klaus
2017-04-01
We have extended our work on e-Li collisions to investigate low-energy elastic electron collisions with atomic hydrogen and other alkali targets (Na,K,Rb). These systems have been suggested for the possibility of continuously varying the degree of entanglement between the elastically scattered projectile and the valence electron. In order to estimate how well such a scheme may work in practice, we carried out overview calculations for energies between 0 and 10 eV and the full range of scattering angles 0° -180° . In addition to the relative exchange asymmetry parameter that characterizes the entanglement, we present the differential cross section in order to estimate whether the count rates in the most interesting energy-angle regimes are sufficient to make such experiments feasible in practice. Work supported by the NSF under PHY-1403245.
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.
Studies on eletron scattering by hydrogen atoms through of a correlationed wave function
International Nuclear Information System (INIS)
Jacchieri, S.G.
1982-01-01
A correlationed wave function dependent of two adjustable parameters ( α e β), aiming describe a system formed by an electron and a hydrogen atom is studied. Some elastic differential cross-sections for several values of α and β parameters, scattering angle of 2 0 to 140 0 and energies of 50 eV and 680 eV are presented. (M.J.C.) [pt
Generalized Hartree-Fock method for electron-atom scattering
International Nuclear Information System (INIS)
Rosenberg, L.
1997-01-01
In the widely used Hartree-Fock procedure for atomic structure calculations, trial functions in the form of linear combinations of Slater determinants are constructed and the Rayleigh-Ritz minimum principle is applied to determine the best in that class. A generalization of this approach, applicable to low-energy electron-atom scattering, is developed here. The method is based on a unique decomposition of the scattering wave function into open- and closed-channel components, so chosen that an approximation to the closed-channel component may be obtained by adopting it as a trial function in a minimum principle, whose rigor can be maintained even when the target wave functions are imprecisely known. Given a closed-channel trial function, the full scattering function may be determined from the solution of an effective one-body Schroedinger equation. Alternatively, in a generalized Hartree-Fock approach, the minimum principle leads to coupled integrodifferential equations to be satisfied by the basis functions appearing in a Slater-determinant representation of the closed-channel wave function; it also provides a procedure for optimizing the choice of nonlinear parameters in a variational determination of these basis functions. Inclusion of additional Slater determinants in the closed-channel trial function allows for systematic improvement of that function, as well as the calculated scattering parameters, with the possibility of spurious singularities avoided. Electron-electron correlations can be important in accounting for long-range forces and resonances. These correlation effects can be included explicitly by suitable choice of one component of the closed-channel wave function; the remaining component may then be determined by the generalized Hartree-Fock procedure. As a simple test, the method is applied to s-wave scattering of positrons by hydrogen. copyright 1997 The American Physical Society
Analysis of the elastic scattering of negative muons from atomic hydrogen
International Nuclear Information System (INIS)
Muller, R.J.
1977-01-01
The total elastic cross section and the transport cross section for the scattering of negative muons from the hydrogen atom is determined by making a partial wave analysis of the elastic scattering amplitude. An effective Schrodinger equation for the muon-hydrogen system is obtained, using a static model of the field of the hydrogen atom, and its numerical solution allows the phase shifts for fifty partial waves to be obtained over a wide range of energies. A polarization potential term is then included, and the results of the scattering from the effective potential obtained are compared with the results from the static field. The results show a substantial effect of the polarization in the cross sections at low energy. The analysis of the low energy behavior of the phase shifts indicates that a substantial number of bound states for the muon exist in both the static and the static + polarization fields of hydrogen
Electron-hydrogen atom inelastic scattering through a correlated wave function
International Nuclear Information System (INIS)
Serpa Vieira, A.E. de.
1984-01-01
The inelastic collision between an electron and a hydrogen atom is studied. A correlated function, used previously to the same system in elastic collisions in which there are two parameters fitted in the energy range studied, is utilized. With this functions an equation is developed for the direct and exchange transition matrix elements to the 15-25 and 15-2 p transitions. The obtained results are compared with Willians experimental measurements, as well the results given by the theoretical treatments of Kingston, Fon and Burke. (L.C.) [pt
Angular momentum effects in electron scattering from atoms
International Nuclear Information System (INIS)
Williams, J F; Cvejanovie, D; Samarin, S; Pravica, L; Napier, S; Sergeant, A
2007-01-01
This paper concerns angular momentum-dependent phenomena in excited gas-phase atoms using incident photons or electrons in scattering experiments. A brief overview indicates the main capabilities of experimental techniques and the information which can be deduced about atomic structure and dynamics from conservation of momenta with measurement of polarization and detection of the number of emerging electrons, photons and ions. Maximum information may be obtained when the incident particles and the targets are state-selected both before and after scattering. The fundamental scattering amplitudes and their relative phases, and consequently derived quantities such as the parameters describing the electron charge cloud of the atomic target, have enabled significant advances of understanding of collision mechanisms. The angular momentum-dependent scattering probabilities change when, for example, the spin-orbit interaction for the target electrons becomes large compared with the Coulomb electron-electron interactions and also when electron exchange and the relative orientation of the electron spins change. Several examples are discussed to indicate significant principles and recent advances. Major contributions to this field from the technology associated with electron spin production and detection time, as well as time-coincidence detection, are discussed. New results from the authors' laboratory are presented
International Nuclear Information System (INIS)
Bray, I.; Konovalov, D.A.; McCarthy, I.E.
1991-01-01
A coupled-channel optical method for electron-atomic hydrogen scattering is presented in a form that treats both the projectile and the target electrons symmetrically. Elastic differential cross sections are calculated at a range of energies from 0.5 to 30 eV and are found to be in complete agreement with the absolute measurements, previously reported. Total and total ionization cross sections are also presented. 13 refs., 2 tabs., 2 figs
Antiproton-hydrogen scattering at low-eV energies
International Nuclear Information System (INIS)
Morgan Jr., D.L.
1993-01-01
In the scattering of negative particles other than the electron by atoms at lab-frame energies around 10 eV, an elastic process termed 'brickwall scattering' might lead to a high probability for scattering angles around 180deg. For an antiproton slowing in hydrogen, this backward scattering would result in the loss of nearly all of its energy in a single collision, since it and a hydrogen atom have nearly the same mass. Such energy loss would have a significant effect on the energy distribution of antiprotons at energies where capture by the protons of hydrogen is possible and might, thereby, affect the capture rate and the distribution of capture states. In the semiclassical treatment of the problem with an adiabatic potential energy, brickwall scattering is indeed present, and with a substantial cross section. However, this model appears to underestimate inelastic processes. Based on calculations for negative muons on hydrogen atoms, these processes appear to occur for about the same impact parameters as brickwall scattering and thus substantially reduce its effect. (orig.)
Hybrid Theory of Electron-Hydrogenic Systems Elastic Scattering
Bhatia, A. K.
2007-01-01
Accurate electron-hydrogen and electron-hydrogenic cross sections are required to interpret fusion experiments, laboratory plasma physics and properties of the solar and astrophysical plasmas. We have developed a method in which the short-range and long-range correlations can be included at the same time in the scattering equations. The phase shifts have rigorous lower bounds and the scattering lengths have rigorous upper bounds. The phase shifts in the resonance region can be used to calculate very accurately the resonance parameters.
Electron Scattering From Atoms, Molecules, Nuclei, and Bulk Matter
Whelan, Colm T
2005-01-01
Topics that are covered include electron scattering in the scanning TEM; basic theory of inelastic electron imaging; study of confined atoms by electron excitation; helium bubbles created in extreme pressure with application to nuclear safety; lithium ion implantation; electron and positron scattering from clusters; electron scattering from physi- and chemi-absorbed molecules on surfaces; coincidence studies; electron scattering from biological molecules; electron spectroscopy as a tool for environmental science; electron scattering in the presence of intense fields; electron scattering from astrophysical molecules; electon interatctions an detection of x-ray radiation.
Robust parameterization of elastic and absorptive electron atomic scattering factors
International Nuclear Information System (INIS)
Peng, L.M.; Ren, G.; Dudarev, S.L.; Whelan, M.J.
1996-01-01
A robust algorithm and computer program have been developed for the parameterization of elastic and absorptive electron atomic scattering factors. The algorithm is based on a combined modified simulated-annealing and least-squares method, and the computer program works well for fitting both elastic and absorptive atomic scattering factors with five Gaussians. As an application of this program, the elastic electron atomic scattering factors have been parameterized for all neutral atoms and for s up to 6 A -1 . Error analysis shows that the present results are considerably more accurate than the previous analytical fits in terms of the mean square value of the deviation between the numerical and fitted scattering factors. Parameterization for absorptive atomic scattering factors has been made for 17 important materials with the zinc blende structure over the temperature range 1 to 1000 K, where appropriate, and for temperature ranges for which accurate Debye-Waller factors are available. For other materials, the parameterization of the absorptive electron atomic scattering factors can be made using the program by supplying the atomic number of the element, the Debye-Waller factor and the acceleration voltage. For ions or when more accurate numerical results for neutral atoms are available, the program can read in the numerical values of the elastic scattering factors and return the parameters for both the elastic and absorptive scattering factors. The computer routines developed have been tested both on computer workstations and desktop PC computers, and will be made freely available via electronic mail or on floppy disk upon request. (orig.)
Theory of atom displacements induced by fast electron elastic scattering in solids
International Nuclear Information System (INIS)
Cruz, C. M.; Pinera, I.; Abreu, Y.; Leyva, A.
2006-01-01
Present contribution deals with the theoretical description of the conditions favoring the occurrence of single fast electron elastic scattering in solids, leading to the displacement of atoms from their crystalline sites. Firstly, the Moliere-Bethe-Goudsmit-Saunderson theory of Multiple Electron Scattering is applied, determining the limiting angle θ l over which the single electron elastic scattering prevails over the multiple one, leading to the evaluation of the total macroscopic cross-section for single electron elastic scattering on the basis of the Mott-Rutherford differential cross-section. On the basis of single electron elastic scattering by atoms in the solid matrix, it was determined the relative number of Atom Displacements produced by the Gamma Radiation as a primary act, as well as the energy and linear momentum of the ejected atoms. The statistical distributions of single electron elastic scattering and of those inducing Atom Displacements at different electron initial energies in comparison with the others electron inelastic scattering channels are discussed, where the statistical sampling methods on the basis of the rejection one where applied simulating different practical situations. (Full text)
Theory of direct scattering of neutral and charged atoms
Franco, V.
1979-01-01
The theory for direct elastic and inelastic collisions between composite atomic systems formulated within the framework of the Glauber approximation is presented. It is shown that the phase-shift function is the sum of a point Coulomb contribution and of an expression in terms of the known electron-hydrogen-atom and proton-hydrogen-atom phase shift function. The scattering amplitude is reexpressed, the pure Coulomb scattering in the case of elastic collisions between ions is isolated, and the exact optical profile function is approximated by a first-order expansion in Glauber theory which takes into account some multiple collisions. The approximate optical profile function terms corresponding to interactions involving one and two electrons are obtained in forms of Meijer G functions and as a one-dimensional integral, and for collisions involving one or two neutral atoms, the scattering amplitude is further reduced to a simple closed-form expression.
Yarevsky, E.; Yakovlev, S. L.; Larson, Å; Elander, N.
2015-06-01
The study of scattering processes in few body systems is a difficult problem especially if long range interactions are involved. In order to solve such problems, we develop here a potential-splitting approach for three-body systems. This approach is based on splitting the reaction potential into a finite range core part and a long range tail part. The solution to the Schrödinger equation for the long range tail Hamiltonian is found analytically, and used as an incoming wave in the three body scattering problem. This reformulation of the scattering problem makes it suitable for treatment by the exterior complex scaling technique in the sense that the problem after the complex dilation is reduced to a boundary value problem with zero boundary conditions. We illustrate the method with calculations on the electron scattering off the hydrogen atom and the positive helium ion in the frame of the Temkin-Poet model.
International Nuclear Information System (INIS)
Ghanbari Adivi, E.; Kanjuri, F.; Bolorizadeh, M.
2006-01-01
The positronium formation differential cross sections in collision of the high-energy but non-relativistic electrons with anti-hydrogen atoms are calculated by using the three-body Faddeev-Watson-Lovelace formalism. In a second-order approximation, the inter-nuclear and nuclear-electronic partial amplitudes therein the Faddeev-Watson series are calculated, analytically, in the range of 0-180 degrees of the scattering angles. The presence of the T homas peak a t 45 d egree i s investigated. The results are discussed for 1 and 10 keV impact energies and for electron transition from anti-hydrogen ground state into the different states therein the K-, L- and M- shells of the positronium atoms.
Positron scattering by atomic hydrogen including positronium formation
International Nuclear Information System (INIS)
Higgins, K.; Burke, P.G.
1993-01-01
Positron scattering by atomic hydrogen including positronium formation has been formulated using the R-matrix method and a general computer code written. Partial wave elastic and ground state positronium formation cross sections have been calculated for L ≤ 6 using a six-state approximation which includes the ground state and the 2s and 2p pseudostates of both hydrogen and positronium. The elastic scattering results obtained are in good agreement with those derived from a highly accurate calculation based upon the intermediate energy R-matrix approach. As in a previous coupled-channel static calculation, resonance effects are observed at intermediate energies in the S-wave positronium formation cross section. However, in the present results, the dominant resonance arises in the P-wave cross sections at an energy of 2.73 Ryd and with a width of 0.19 Ryd. (author)
Positron scattering by atomic hydrogen at intermediate energies
International Nuclear Information System (INIS)
Higgins, K.; Burke, P.G.; Walters, H.R.J.
1990-01-01
Results of an accurate calculation based upon the intermediate energy R-matrix theory are reported for elastic scattering of positrons by atomic hydrogen. T-matrix elements for both low and intermediate energy scattering are evaluated for the S e , P o , D e and F o partial wave symmetries. The low-energy elastic phaseshifts are found to be in good agreement with previous accurate variational calculations. Using an optical potential approach to include the effect of the higher partial waves, elastic and total cross sections are presented for energies ranging from near threshold to 3.7 Rydbergs. (author)
Electron scattering from atoms in the presence of a laser field. III
International Nuclear Information System (INIS)
Mittleman, M.H.
1977-01-01
The development of the theory of the effect of a laser on electron-atom scattering is continued by the derivation of explicit relations between the observed electron-atom scattering cross sections in the presence of a laser and exact electron-atom scattering cross sections with no laser present. No approximation concerning the scattering interaction is made. The only approximations concerning the laser are that (1) the laser-atom interaction energy is small compared to atomic energies, (2) the Rabi frequency times the collision time is small, and (3) the laser intensity in appropriate units is small
Polarization measurement of atomic hydrogen beam spin-exchanged with optically oriented sodium atoms
International Nuclear Information System (INIS)
Ueno, Akira; Ogura, Kouichi; Wakuta, Yoshihisa; Kumabe, Isao
1988-01-01
The spin-exchange reaction between hydrogen atoms and optically oriented sodium atoms was used to produce a polarized atomic hydrogen beam. The electron-spin polarization of the atomic hydrogen beam, which underwent the spin-exchange reaction with the optically oriented sodium atoms, was measured. A beam polarization of -(8.0±0.6)% was obtained when the thickness and polarization of the sodium target were (5.78±0.23)x10 13 atoms/cm 2 and -(39.6±1.6)%, respectively. The value of the spin-exchange cross section in the forward scattering direction, whose scattering angle in the laboratory system was less than 1.0 0 , was obtained from the experimental results as Δσ ex =(3.39±0.34)x10 -15 cm 2 . This value is almost seven times larger than the theoretical value calculated from the Na-H potential. The potential was computed quantum mechanically in the space of the appropriate wave functions of the hydrogen and the sodium atoms. (orig./HSI)
Optical potential study of positron scattering by hydrogenic-type atoms
International Nuclear Information System (INIS)
Kuru Ratnavelu; Nithyanandan Natchimuthu; Kalai Kumar Rajgopal
1999-01-01
An optical potential method based on the close-coupling formalism has been implemented to study positron scattering by hydrogenic-type atoms. The present work will be reviewed in the context of other theories. Preliminary results will be presented and compared with experimental results. (author)
Moeller polarimetry with atomic hydrogen targets
International Nuclear Information System (INIS)
Chudakov, E.; Luppov, V.
2005-01-01
A novel proposal of using polarized atomic hydrogen gas, stored in an ultra-cold magnetic trap, as the target for electron beam polarimetry based on Moeller scattering is discussed. Such a target of practically 100% polarized electrons could provide a superb systematic accuracy of about 0.5% for beam polarization measurements. Feasibility studies for the CEBAF electron beam have been performed. (orig.)
Study of the electrons elastic scattering by atoms through pseudopotentials
International Nuclear Information System (INIS)
Bettega, M.H.F.
1990-01-01
Pseudopotentials allow an extraordinary simplification in the calculation of the electronic structure of atoms, molecules and crystals. Though they have been used extensively for electronic structure calculations, little is known of their applicability to scattering. A study of the pseudopotentials of Bachelet, Hamann and Schuter in the electron scattering by atoms was made, calculating phase-shifts and cross sections for angular momenta 1=0,1 and 2 and energy up to 5 R y. The results for the pseudopotential were compared all-electron calculations. The agreement is very good in a broad energy band. A simplification of the calculation of scattering by complex molecules where an all-electron calculation is impossible is aimed. (author)
Electronic isotope shifts, muonic atoms, and electron scattering
International Nuclear Information System (INIS)
Shera, E.B.
1982-01-01
The roles of electronic isotope shift, muonic atom, and electron scattering experiments in studying the nuclear charge distribution are discussed in terms of the potentials of each probe. Barium isotope shift data are presented as an example of a combined muonic-optical analysis and the results are compared with droplet and IBA model predictions. A survey of muonic and (e,e) results is presented with emphasis on shell-structure related features
Electron-impact ionization of atomic hydrogen: dynamical variational treatment
Energy Technology Data Exchange (ETDEWEB)
Defrance, P.; Lecointre, J. [Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Kereselidze, T.; Machavariani, Z.S. [Department of Exact and Natural Sciences, Tbilissi State University, Tbilissi (Georgia)
2011-10-15
A simple and straightforward calculating scheme is proposed for electron-impact single and multiple ionization of atoms. The method is based on the application of the Hulthen-Kohn dynamical variational principle. An effective charge seen by the scattered electron is determined for a certain type of trial wave functions mathematically in a rigorous way excluding any empirical assumptions. Validity of the elaborated approach is assessed by calculating triply differential cross section (TDCS) for electron-impact ionization of hydrogen. It is shown that, inclusion of the effective charge into the calculation reduces height of a 'binary peak' in comparison with the first Born approximation result. The height of a 'recoil peak' depends on the sign of the effective charge. The calculated TDCS are compared with the available experimental data and with the results of sophisticated theories and agreement is found. (authors)
The dispersion relation for the forward elastic electron-atom scattering amplitude
International Nuclear Information System (INIS)
Amusia, M.Y.
1978-01-01
The analytical properties of forward elastic electron-atom scattering amplitude are discussed. It is noted that the occurrence of exchange between the incoming and atomic electrons leads to the appearance of a number of singularities on the negative real axis in the complex energy plane. The conclusion is drawn that the dispersion relation for the forward electron-atom scattering amplitude should also include an integration over the negative energy from - I to - infinity, where I is the ionization potential. (author)
Free hydrogen atom collision cross sections of interest in controlled thermonuclear research
Energy Technology Data Exchange (ETDEWEB)
Fite, W L [John Jay Hopkins Laboratory for Pure and Applied Science, General Atomic Division of General Dynamics Corporation, San Diego, CA (United States)
1958-07-01
The present paper summarizes the results of measurements of the cross sections of hydrogen atoms for: (1) ionization, (2) excitation of Lyman alpha radiation on electron impact, and (3) elastic scattering of electrons of energy less than 10 eV; and also describes the approach of measurements now in progress on (4) charge-exchange between deuterons and deuterium atoms and (5) ionization of the hydrogen atom on proton impact.
Electron capture to the continuum from atomic hydrogen
International Nuclear Information System (INIS)
Glass, G.A.; Engar, P.; Berry, S.D.; Breinig, M.; Deserio, R.; Elston, S.B.; Sellin, I.A.
1984-01-01
The first known measurement of the differential cross section for electron capture to the continuum(ECC) from atomic hydrogen is presented. A 12 MeV beam of C 6+ ions traversed a static target of atomic hydrogen produced by an electron impact heated dissociation oven. The resulting ECC spectrum was obtained with a channel electron multiplier detector mounted at the exit of a 160 0 spherical sector electrostatic spectrometer with an angular acceptance of 2 0 . The ECC spectrum clearly shows the asymmetry generally associated with ECC spectra from gaseous targets. The ratio of the singly differential cross section of H to that of H 2 was found to be 0.80. 16 references, 3 figures
Moller Polarimetry with Atomic Hydrogen Targets
International Nuclear Information System (INIS)
Chudakov, Eugene; Luppov, V.
2012-01-01
A proposal to use polarized atomic hydrogen gas as the target for electron beam polarimetry based on the Moller scattering is described. Such a gas, stored in an ultra-cold magnetic trap, would provide a target of practically 100% polarized electrons. It is conceivable to reach a ∼0.3% systematic accuracy of the beam polarimetry with such a target. Feasibility studies for the CEBAF electron beam have been performed
On measurement of cross sections for scattering of pμ - and d μ -atoms in hydrogen and deuterium
International Nuclear Information System (INIS)
Bystritskij, V.M.
1993-01-01
The paper is a brief review of all experiments on measurement of cross sections for scattering of pμ - atoms in hydrogen and dμ - atoms in hydrogen and deuterium. The experimental results are analysed and compared both with one another and with calculated results. A program for further investigation of scattering of muonic atoms of hydrogen isotopes is proposed in order to clarify the nature of discrepancies between some experimental results and to get more precise information about the above processes. (author.). 24 refs.; 4 figs.; 3 tabs
Dispersion relation for elastic electron-hydrogen atom forward scattering amplitude
International Nuclear Information System (INIS)
Kuchiev, M.Yu.; Amusia, M.Ya.
1978-01-01
The elastic e+H forward scattering amplitude is an analytical function in the complex energy E plane and has two cuts on the real axis: 0 < E < infinity and -infinity < E < -B, B being the hydrogen ionization potential. The e+H dispersion relation contains two integrals over the right and left cuts. (Auth.)
Multislice theory of fast electron scattering incorporating atomic inner-shell ionization
International Nuclear Information System (INIS)
Dwyer, C.
2005-01-01
It is demonstrated how atomic inner-shell ionization can be incorporated into a multislice theory of fast electron scattering. The resulting theory therefore accounts for both inelastic scattering due to inner-shell ionization and dynamical elastic scattering. The theory uses a description of the ionization process based on the angular momentum representation for both the initial and final states of the atomic electron. For energy losses near threshold, only a small number of independent states of the ejected atomic electron need to be considered, reducing demands on computing time, and eliminating the need for tabulated inelastic scattering factors. The theory is used to investigate the influence of the collection aperture size on the spatial origin of the silicon K-shell EELS signal generated by a STEM probe. The validity of a so-called local approximation is also considered
International Nuclear Information System (INIS)
Lesiak, B.; Kosinski, A.; Nowakowski, R.; Koever, L.; Toth, J.; Varga, D.; Cserny, I.; Sulyok, A.; Gergely, G.
2006-01-01
Complete text of publication follows. Elastic peak electron spectroscopy (EPES) deals with the interaction of electrons with atoms of a solid surface, studying the distribution of electrons backscattered elastically. The nearest vicinity of the elastic peak, (low kinetic energy region) reflects both, electron inelastic and quasi-elastic processes. The incident electrons produce surface excitations, inducing surface plasmons with the corresponding loss peaks separated by 1 - 20 eV energy from the elastic peak. Quasi-elastic losses result from the recoil of scattering atoms of different atomic number, Z. The respective energy shift and Doppler broadening of the elastic peak depend on Z, the primary electron energy, E, and the measurement geometry. Quantitative surface analytical application of EPES, such as determination of parameters describing electron transport, requires a comparison of experimental data with corresponding data derived from Monte Carlo (MC) simulation. Several problems occur in EPES studies of polymers. The intensity of elastic peak, considered in quantitative surface analysis, is influenced by both, the inelastic and quasi-elastic scattering processes (especially for hydrogen scattering atoms and primary electron energy above 1000 eV). An additional factor affecting the elastic peak intensity is the surface morphology and roughness. The present work compares the effect of these factors on the elastic peak intensity for selected polymers (polyethylene, polyaniline and polythiophenes). X-ray photoelectron spectroscopy (XPS) and helium pycnometry are applied for deriving the surface atomic composition and the bulk density, while scanning electron microscopy (SEM) and atomic force microscopy (AFM) for determining surface morphology and roughness. According to presented results, the influence of surface morphology and roughness is larger than those of surface excitations or recoil of hydrogen atoms. The component due to recoil of hydrogen atoms can be
Optical model theory of elastic electron- and positron-atom scattering at intermediate energies
International Nuclear Information System (INIS)
Joachain, C.J.
1977-01-01
It is stated that the basic idea of the optical model theory is to enable analysis of the elastic scattering of a particle from a complex target by replacing the complicated interactions between the beam and the target by an optical potential, or pseudopotential, in which the incident particle moves. Once the optical potential is determined the original many-body elastic scattering problem reduces to a one-body situation. The resulting optical potential is, however, a very complicated operator, and the formal expressions obtained from first principles for the optical potential can only be evaluated approximately in a few simple cases, such as high energy elastic hadron-nucleus scattering, for the the optical potential can be expressed in terms of two-body hadron-nucleon amplitudes, and the non-relativistic elastic scattering of fast charged particles by atoms. The elastic scattering of an electron or positron by a neutral atom at intermediate energies is here considered. Exchange effects between the projectile and the atomic electrons are considered; also absorption and polarisation effects. Applications of the full-wave optical model have so far only been made to the elastic scattering of fast electrons and positrons by atomic H, He, Ne, and Ar. Agreements of the optical model results with absolute measurements of differential cross sections for electron scattering are very good, an agreement that improves as the energy increases, but deteriorates quickly as the incident energy becomes lower than 50 eV for atomic H or 100 eV for He. For more complex atoms the optical model calculations also appear very encouraging. With regard to positron-atom elastic scattering the optical model results for positron-He scattering differ markedly at small angles from the corresponding electron-He values. It would be interesting to have experimental angular distributions of positron-atom elastic scattering in order to check predictions of the optical model theory. (U.K.)
International Nuclear Information System (INIS)
Renwick, S.P.
1992-01-01
Hydrogen and helium Rydberg atoms (H** and He**), with principal quantum number n ranging from 10 to 20, have been used in collision experiments from 1 to 40 keV/amu. These were produced by electron capture in a charge-exchange cell and analyzed by ionization in a modulated electric field combined with phase-sensitive detection. Three experiments have been conducted. In the first, spectra of the band of H and He Rydberg states from electron capture were produced by the modulated field technique and compared. Considerable differences were found between the two. Both types of spectra were analyzed with calculations of Stark energies and field ionization rates. Attempts were made to simulate the spectra using this information and some assumptions about the state distribution produced in the electron capture. In the second experiment, destruction cross sections for H** incident on N 2 , Ar, and SF 6 were measured. This was a further test of the independent-particle model for Rydberg atom scattering; in this model, the atom is destroyed by quasi-free scattering of either the ionic core or the outer electron. Already proven valid for n = 20-35, this has been extended to n as low as 10, as measurements with n = 10 showed full compliance with the model. In the third experiment, not only destruction cross sections but also ionization cross sections for H** and He** incident on Xe, AR, and N 2 were measured. The ionization measurement is a more sensitive test of the quasi-free scattering of the Rydberg electron. This was especially important for the Xe and Ar targets, which exhibits a Ramsauer-Townsend minimum in their free-electron scattering cross sections. The quasi-free Rydberg electron should reproduce these data. Unmistakable deviations from the quasi-free prediction were seen in Xe and N 2 but not in Ar. This represents the first measurement of a breakdown of the Independent Particle Model for fast Rydberg atom scattering
International Nuclear Information System (INIS)
Panek, P.; Kaminski, J.Z.; Ehlotzky, F.
2003-01-01
Presently available laser sources can yield powers for which the ponderomotive energy of an electron U p can be equal to or even larger than the rest energy mc 2 of an electron. Therefore it has become of interest to consider fundamental radiation-induced or assisted processes in such powerful laser fields. In the present work we consider laser-induced Compton scattering and laser-assisted electron atom scattering in such fields, assuming that the laser beam has arbitrary elliptic polarization. We investigate in detail the angular and polarisation dependence of the differential cross-sections of the two laser-induced or laser-assisted nonlinear processes as a function of the order N of absorbed or emitted laser photons ω. The present work is a generalization of our previous analysis of Compton scattering and electron-atom scattering in a linearly polarized laser field. (authors)
Recent progress in electron scattering from atoms and molecules
Energy Technology Data Exchange (ETDEWEB)
Brunger, M. J. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur (Malaysia); Buckman, S. J. [Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur, Malaysia and Centre for Antimatter-Matter Studies, AMPL, Australian National University, Canberra, ACT 0200 (Australia); Sullivan, J. P.; Palihawadana, P. [Centre for Antimatter-Matter Studies, AMPL, Australian National University, Canberra, ACT 0200 (Australia); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Chiari, L.; Pettifer, Z. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Silva, G. B. da [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Lopes, M. C. A. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Departamento de Fisica, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Duque, H. V. [Departamento de Fisica, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Masin, Z.; Gorfinkiel, J. D. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes, MK7 6AA (United Kingdom); Garcia, G. [Instituto de Fisica Fundamental, CSIC, Madrid E-28006 (Spain); Hoshino, M.; Tanaka, H. [Department of Physics, Sophia University, Tokyo, 102-8554 (Japan); Limão-Vieira, P. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)
2014-03-05
We present and discuss recent results, both experimental and theoretical (where possible), for electron impact excitation of the 3s[3/2 ]{sub 1} and 3s′[1/2 ]{sub 1} electronic states in neon, elastic electron scattering from the structurally similar molecules benzene, pyrazine, and 1,4-dioxane and excitation of the electronic states of the important bio-molecule analogue α-tetrahydrofurfuryl alcohol. While comparison between theoretical and experimental results suggests that benchmarked cross sections for electron scattering from atoms is feasible in the near-term, significant further theoretical development for electron-molecule collisions, particularly in respect to discrete excitation processes, is still required.
Experiments with cold hydrogen atoms
International Nuclear Information System (INIS)
Leonas, V.B.
1981-01-01
Numerous investigations of atomic processes in Waseous phase on the surface with participation of ''cold'' hydrogen atoms, made during the last years, are considered. The term ''cold atom'' means the range of relative collision energies E<10 MeV (respectively 'ultracold ' atoms at E< or approximately 1 MeV) which corresponds to the range of temperatures in tens (units) of K degrees. Three main ranges of investigations where extensive experimental programs are realized are considered: study of collisional processes with hydrogen atom participation, hydrogen atoms being of astrophysical interest; study of elastic atom-molecular scattering at superlow energies and studies on the problem of condensed hydrogen. Hydrogen atoms production is realized at dissociation in non-electrode high-frequency or superhigh-frequency discharge. A method of hydrogen quantum generator and of its modifications appeared to be rather an effective means to study collisional changes of spin state of hydrogen atoms. First important results on storage and stabilization of the gas of polarized hydrogen atoms are received
An Efficient Method for Electron-Atom Scattering Using Ab-initio Calculations
Energy Technology Data Exchange (ETDEWEB)
Xu, Yuan; Yang, Yonggang; Xiao, Liantuan; Jia, Suotang [Shanxi University, Taiyuan (China)
2017-02-15
We present an efficient method based on ab-initio calculations to investigate electron-atom scatterings. Those calculations profit from methods implemented in standard quantum chemistry programs. The new approach is applied to electron-helium scattering. The results are compared with experimental and other theoretical references to demonstrate the efficiency of our method.
Ejected electron energy distribution in the ionization of atomic hydrogen by C6+ impact
International Nuclear Information System (INIS)
Dey, Ritu; Roy, A.C.
2006-01-01
We report doubly differential cross section (DDCS) for C 6+ impact ionization of atomic hydrogen at the incident energy of 2.5 MeV/amu. The calculation is based on the eikonal approximation (EA) method. A comparison is made of the present DDCS with the results of other theoretical methods and experiment. It is found that the multiple scattering effect has a significant influence on the energy distributions of the ejected electrons. The cross sections predicted by the present EA also show reasonably good agreement with experiment
Amusia, Miron Ya; Yarzhemsky, Victor
2012-01-01
The aim of this book is to present highly accurate and extensive theoretical Atomic data and to give a survey of selected calculational methods for atomic physics, used to obtain these data. The book presents the results of calculations of cross sections and probabilities of a broad variety of atomic processes with participation of photons and electrons, namely on photoabsorption, electron scattering and accompanying effects. Included are data for photoabsorption and electron scattering cross-sections and probabilities of vacancy decay formed for a large number of atoms and ions. Attention is also given to photoionization and vacancy decay in endohedrals and to positron-atom scattering. The book is richly illustrated. The methods used are one-electron Hartree-Fock and the technique of Feynman diagrams that permits to include many-electron correlations. This is done in the frames of the Random Phase approximation with exchange and the many-body perturbation theory. Newly obtained and previously collected atomi...
Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.
2005-01-01
The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1
Abdurakhmanov, I. B.; Bailey, J. J.; Kadyrov, A. S.; Bray, I.
2018-03-01
In this work, we develop a wave-packet continuum-discretization approach to ion-atom collisions that includes rearrangement processes. The total scattering wave function is expanded using a two-center basis built from wave-packet pseudostates. The exact three-body Schrödinger equation is converted into coupled-channel differential equations for time-dependent expansion coefficients. In the asymptotic region these time-dependent coefficients represent transition amplitudes for all processes including elastic scattering, excitation, ionization, and electron capture. The wave-packet continuum-discretization approach is ideal for differential ionization studies as it allows one to generate pseudostates with arbitrary energies and distribution. The approach is used to calculate the double differential cross section for ionization in proton collisions with atomic hydrogen. Overall good agreement with experiment is obtained for all considered cases.
Small angle elastic scattering of electrons by noble gas atoms
International Nuclear Information System (INIS)
Wagenaar, R.W.
1984-01-01
In this thesis, measurements are carried out to obtain small angle elastic differential cross sections in order to check the validity of Kramers-Kronig dispersion relations for electrons scattered by noble gas atoms. First, total cross sections are obtained for argon, krypton and xenon. Next, a parallel plate electrostatic energy analyser for the simultaneous measurement of doubly differential cross section for small angle electron scattering is described. Also absolute differential cross sections are reported. Finally the forward dispersion relation for electron-helium collisions is dealt with. (Auth.)
Scattering of photons from atomic electrons
International Nuclear Information System (INIS)
Pratt, R.H.; Zhou, B.; Bergstrom, P.M. Jr.; Pisk, K.; Suric, T.
1990-01-01
Validity of simpler approaches for elastic and inelastic photon scattering by atoms and ions is assessed by comparison with second-order S-matrix predictions. A simple scheme for elastic scattering based on angle-independent anomalous scattering factors has been found to give useful predictions near and below photoeffect thresholds. In inelastic scattering, major deviations are found from A 2 -based calculations. Extension of free-atom and free-ion cross sections to the dense plasma regime is discussed. 20 refs., 6 figs
Reactive scattering of electronically excited alkali atoms with molecules
International Nuclear Information System (INIS)
Mestdagh, J.M.; Balko, B.A.; Covinsky, M.H.; Weiss, P.S.; Vernon, M.F.; Schmidt, H.; Lee, Y.T.
1987-06-01
Representative families of excited alkali atom reactions have been studied using a crossed beam apparatus. For those alkali-molecule systems in which reactions are also known for ground state alkali and involve an early electron transfer step, no large differences are observed in the reactivity as Na is excited. More interesting are the reactions with hydrogen halides (HCl): it was found that adding electronic energy into Na changes the reaction mechanism. Early electron transfer is responsible of Na(5S, 4D) reactions, but not of Na(3P) reactions. Moreover, the NaCl product scattering is dominated by the HCl - repulsion in Na(5S, 4D) reactions, and by the NaCl-H repulsion in the case of Na(3P). The reaction of Na with O 2 is of particular interest since it was found to be state specific. Only Na(4D) reacts, and the reaction requires restrictive constraints on the impact parameter and the reactants' relative orientation. The reaction with NO 2 is even more complex since Na(4D) leads to the formation of NaO by two different pathways. It must be mentioned however, that the identification of NaO as product in these reactions has yet to be confirmed
Numerical determination of elastic positron- and electron-atom scattering phaseshifts
International Nuclear Information System (INIS)
Page, B.A.P.
1976-01-01
Numerical investigations of both the positron- and electron-hydrogen systems in the elastic scattering energy region are presented. For the positron-hydrogen system, modifications of the Kohn variational method are used in which the quantities etasub(v) and etasub(Q) are related to the trial wavefunction PSIsub(t) through integral expressions using approximations to the target wavefunction psi. The quantities etasub(v) and etasub(Q) become the Kohn elastic phaseshifts when the exact target wavefunction is used. From the results obtained for the positron-hydrogen system it is conjectured that if the values of either etasub(v) or etasub(Q) display a local maximum when all the nonlinear parameters of PSIsub(t) are varied, then this local maximum value is a good approximation to the Kohn elastic phaseshifts that would be obtained by replacing the approximate psi with the exact psi in the particular PSIsub(t) used in the calculations. Application of this procedure to the positron-helium elastic scattering system is given using Hylleraas-type approximations to the helium ground-state wavefunction. Both the positron- and electron-hydrogen systems are analysed in the elastic scattering energy region using a modified optical potential method. The results suggest that the local maximum value of the modified optical potential phaseshift when all the nonlinear parameters of PSIsub(t) are varied, is reasonably close to the normal optical potential phaseshift obtained when the exact psi is used. (author)
Energy Technology Data Exchange (ETDEWEB)
Amusia, Miron [Hebrew Univ., Jerusalem (Israel). Racah Inst. of Physics; Ioffe Physico-Technical Inst., St. Petersburg (Russian Federation); Chernysheva, Larissa [Ioffe Physico-Technical Inst., St. Petersburg (Russian Federation); Yarzhemsky, Victor [Kurnakov Institute of General and Inorganic Chemistry, Moscow (Russian Federation)
2012-07-01
The aim of this book is to present highly accurate and extensive theoretical Atomic data and to give a survey of selected calculational methods for atomic physics, used to obtain these data. The book presents the results of calculations of cross sections and probabilities of a broad variety of atomic processes with participation of photons and electrons, namely on photoabsorption, electron scattering and accompanying effects. Included are data for photoabsorption and electron scattering cross-sections and probabilities of vacancy decay formed for a large number of atoms and ions. Attention is also given to photoionization and vacancy decay in endohedrals and to positron-atom scattering. The book is richly illustrated. The methods used are one-electron Hartree-Fock and the technique of Feynman diagrams that permits to include many-electron correlations. This is done in the frames of the Random Phase approximation with exchange and the many-body perturbation theory. Newly obtained and previously collected atomic data are presented. The atomic data are useful for investigating the electronic structure and physical processes in solids and liquids, molecules and clusters, astronomical objects, solar and planet atmospheres and atomic nucleus. Deep understanding of chemical reactions and processes is reached by deep and accurate knowledge of atomic structure and processes with participation of atoms. This book is useful for theorists performing research in different domains of contemporary physics, chemistry and biology, technologists working on production of new materials and for experimentalists performing research in the field of photon and electron interaction with atoms, molecules, solid bodies and liquids.
International Nuclear Information System (INIS)
Varga, D.; Toekesi, K.; Berenyi, Z.; Toth, J.; Koever, L.
2004-01-01
Complete text of publication follows. Observation of the hydrogen peak is either challenging or impossible task for the conventional electron spectroscopy. Hydrogen was observed earlier in electron scattering experiments using transmission geometry and formvar film. In this work we show an alternative way for the detection of hydrogen peak analyzing the spectra of elastically backscattered electrons from polyethylene ((CH 2 ) n ). We take advantage of the fact that the elastic peak from polyethylene split into carbon and hydrogen components. The energy of the elastically scattered electrons is shifted from the nominal values due to the energy transfer between the primary electron and the target atoms (recoil effect). Due to the motion of the scattering atoms, a broadering of the energy width of the spectra takes place. We performed Monte Carlo simulation for 2 keV electrons penetrated and elastically backscattered from polyethylene sample. In our calculations both the elastic and inelastic scattering events were taken into account. We further assume that the thermal motion of the target atoms follows the Maxwell-Boltzmann energy distribution. After each elastic scattering the recoil energy was calculated according to ref Fig. 1 shows the geometric configuration used in the calculation. The initial angle of incident beam (θ) was 50 deg. Fig. 2 shows the gray scale plot of the intensity of electrons backscattered elastically from polyethylene. The separation between the carbon and hydrogen peaks is clearly seen. Our results show that the multiple electron scattering causes only minor changes in the energy shifts and broadenings of elastic peaks. Moreover, our simulations are in good agreement with our experimental observations. (author)
Double electron ionization in Compton scattering of high energy photons by helium atoms
International Nuclear Information System (INIS)
Amusia, M.Y.; Mikhailov, A.I.
1995-01-01
The cross section for double-electron ionization of two-electron atoms and ions in Compton scattering of high energy photons is calculated. It is demonstrated that its dependence on the incoming photon frequency is the same as that for single-electron ionization. The ratio of open-quotes double-to-singleclose quotes ionization in Compton scattering was found to be energy independent and almost identical with the corresponding value for photoionization. For the He atom it is 1.68%. This surprising result deserves experimental verification
Double electron ionization in Compton scattering of high energy photons by helium atoms
Energy Technology Data Exchange (ETDEWEB)
Amusia, M.Y.; Mikhailov, A.I. [St. Petersburg Nuclear Physics Institute, Gatchina (Russian Federation)
1995-08-01
The cross section for double-electron ionization of two-electron atoms and ions in Compton scattering of high energy photons is calculated. It is demonstrated that its dependence on the incoming photon frequency is the same as that for single-electron ionization. The ratio of {open_quotes}double-to-single{close_quotes} ionization in Compton scattering was found to be energy independent and almost identical with the corresponding value for photoionization. For the He atom it is 1.68%. This surprising result deserves experimental verification.
Collisional destruction of fast hydrogen Rydberg atoms
International Nuclear Information System (INIS)
King, M.R.
1984-01-01
A new modulated electric field technique was developed to study Rydberg atom destruction processes in a fast beam. The process of destruction of a band of Rydberg atom destruction of a band of Rydberg atoms through the combined processes of ionization, excitation, and deexcitation was studied for collisions with gas targets. Rydberg atoms of hydrogen were formed by electron capture, and detected by field ionization. The modulated field technique described proved to be an effective technique for producing a large signal for accurate cross section measurements. The independent particle model for Rydberg atom destruction processes was found to hold well for collisions with molecular nitrogen, argon, and carbon dioxide. The resonances in the cross sections for the free electron scattering with these targets were found to also occur in Rydberg destruction. Suggestions for future investigations of Rydberg atom collision processes in the fast beam regime are given
Desorption of H atoms from graphite (0001) using XUV free electron laser pulses
DEFF Research Database (Denmark)
Siemer, B.; Olsen, Thomas; Hoger, T.
2010-01-01
The desorption of neutral H atoms from graphite with femtosecond XUV pulses is reported. The velocity distribution of the atoms peaks at extremely low kinetic energies. A DFT-based electron scattering calculation traces this distribution to desorption out of specific adsorption sites on graphite......, and identifies the highest vibrational state in the adsorbate potential as a major source for the slow atoms. It is evident that multiple electron scattering processes are required for this desorption. A direct electronic excitation of a repulsive hydrogen-carbon bond seems not to be important....
International Nuclear Information System (INIS)
Inokuti, M.; Manson, S.T.
1982-01-01
We begin with a resume of the Bethe theory, which provides a general framework for discussing the inelastic scattering of fast electrons and leads to powerful criteria for judging the reliability of cross-section data. The central notion of the theory is the generalized oscillator strength as a function of both the energy transfer and the momentum transfer, and is the only non-trivial factor in the inelastic-scattering cross section. Although the Bethe theory was initially conceived for free atoms, its basic ideas apply to solids, with suitable generalizations; in this respect, the notion of the dielectric response function is the most fundamental. Topics selected for discussion include the generalized oscillator strengths for the K-shell and L-shell ionization for all atoms with Z less than or equal to 30, evaluated by use of the Hartree-Slater potential. As a function of the energy transfer, the generalized oscillator strength most often shows a non-monotonic structure near the K-shell and L-shell thresholds, which has been interpreted as manifestations of electron-wave propagation through atomic fields. For molecules and solids, there are additional structures due to the scattering of ejected electrons by the fields of other atoms
Time-Dependent Close-Coupling Methods for Electron-Atom/Molecule Scattering
International Nuclear Information System (INIS)
Colgan, James
2014-01-01
The time-dependent close-coupling (TDCC) method centers on an accurate representation of the interaction between two outgoing electrons moving in the presence of a Coulomb field. It has been extensively applied to many problems of electrons, photons, and ions scattering from light atomic targets. Theoretical Description: The TDCC method centers on a solution of the time-dependent Schrödinger equation for two interacting electrons. The advantages of a time-dependent approach are two-fold; one treats the electron-electron interaction essentially in an exact manner (within numerical accuracy) and a time-dependent approach avoids the difficult boundary condition encountered when two free electrons move in a Coulomb field (the classic three-body Coulomb problem). The TDCC method has been applied to many fundamental atomic collision processes, including photon-, electron- and ion-impact ionization of light atoms. For application to electron-impact ionization of atomic systems, one decomposes the two-electron wavefunction in a partial wave expansion and represents the subsequent two-electron radial wavefunctions on a numerical lattice. The number of partial waves required to converge the ionization process depends on the energy of the incoming electron wavepacket and on the ionization threshold of the target atom or ion.
Differential cross sections for elastic scattering of electrons by atoms and solids
International Nuclear Information System (INIS)
Jablonski, A.; Salvat, F.; Powell, C.J.
2004-01-01
Differential cross sections (DCSs) for elastic scattering of electrons by neutral atoms are extensively used in studies of electron transport in solids and liquids. A new NIST database has recently been released with DCSs calculated from a relativistic Dirac partial-wave analysis in which the potentials were obtained from Dirac-Hartree-Fock electron densities computed self-consistently for free atoms. We have compared calculated DCSs with measured DCSs for argon for electron energies between 50 eV and 3 keV, and found good agreement for electron energies above about 1 keV but with increasing deviations as the energy is reduced. These deviations are due to the neglect of absorption and polarizability effects in the calculations. Nevertheless, DCSs for neutral atoms have been successfully used in simulations of elastic backscattering of electrons by solid surfaces with energies down to 300 eV as well as for many other applications. It is suggested that this success might be due at least partially to the smaller absorption correction for the DCSs in solids on account of the smaller total inelastic scattering cross sections than for the corresponding free atoms
Modification of diode characteristics by electron back-scatter from high-atomic-number anodes
International Nuclear Information System (INIS)
Mosher, D.; Cooperstein, G.; Rose, D.V.; Swanekamp, S.B.
1996-01-01
In high-power vacuum diodes with high-atomic-number anodes, back-scattered electrons alter the vacuum space charge and resulting electron and ion currents. Electron multiple back-scattering was studied through equilibrium solutions of the Poisson equation for 1-dimensional, bipolar diodes in order to predict their early-time behavior. Before ion turn-on, back-scattered electrons from high-Z anodes suppress the diode current by about 10%. After ion turn-on in the same diodes, electron back-scatter leads to substantial enhancements of both the electron and ion currents above the Child-Langmuir values. Current enhancements with ion flow from low-Z anodes are small. (author). 5 figs., 7 refs
Modification of diode characteristics by electron back-scatter from high-atomic-number anodes
Energy Technology Data Exchange (ETDEWEB)
Mosher, D; Cooperstein, G [Naval Research Laboratory, Washington, DC (United States); Rose, D V; Swanekamp, S B [JAYCOR, Vienna, VA (United States)
1997-12-31
In high-power vacuum diodes with high-atomic-number anodes, back-scattered electrons alter the vacuum space charge and resulting electron and ion currents. Electron multiple back-scattering was studied through equilibrium solutions of the Poisson equation for 1-dimensional, bipolar diodes in order to predict their early-time behavior. Before ion turn-on, back-scattered electrons from high-Z anodes suppress the diode current by about 10%. After ion turn-on in the same diodes, electron back-scatter leads to substantial enhancements of both the electron and ion currents above the Child-Langmuir values. Current enhancements with ion flow from low-Z anodes are small. (author). 5 figs., 7 refs.
International Nuclear Information System (INIS)
Biton, Y.; Shuker, R.
1999-01-01
Raman spectra of Hydrogenated YBa 2 Cu 3 O 7-x + H y , where y = 0.45 and 0.19 is the number of Hydrogen atoms per units cell. The spectra exhibit important changes in the electronic scattering. Upon progressive doping with Hydrogen two magnon scattering features emerge. This coincides with the transition of YBa 2 Cu 3 O 7x +H y from superconducting to antiferromagnetic phase. Exchange energy values were obtained from two magnon Raman scattering of the y = 0.45 material. It has been found that for y= 0.19 the sample has not lost its superconductivity, and indeed two-magnon scattering has not been observed. However, the situation changed substantially when the doping of the Hydrogen atoms was 0.45. The two-magnon scattering has been observed at different temperatures down to 20K. The two-magnon energy density exhibits two peak values around 2100cm -1 and 3000cm -1
International Nuclear Information System (INIS)
Shul'ga, N.F.; Truten', V.I.
1999-01-01
It is shown that a considerable decrease in a total cross-section of the elastic scattering of relativistic electrons by a crystal atomic string can take place at certain values of particle incidence angles. This effect is similar to the Ramsauer-Townsend effect of slow electrons scattering by an atom. It is shown that the decrease in the angle of particles incidence on the atomic string essentially changes the process of particles scattering. The phenomena of the particle rainbow scattering and orbiting may occur in this case. 14 refs., 5 figs
Linear-algebraic approach to electronic excitation of atoms and molecules by electron impact
International Nuclear Information System (INIS)
Collins, L.A.; Schneider, B.I.
1983-01-01
A linear-algebraic method, based on an integral equations formulation, is applied to the excitation of atoms and molecules by electron impact. Various schemes are devised for treating the one-electron terms that sometimes cause instabilities when directly incorporated into the solution matrix. These include introducing Lagrange undetermined multipliers and correlation terms. Good agreement between the method and other computational techniques is obtained for electron scattering for hydrogenic and Li-like atomic ions and for H 2 + in two- to five-state close-coupling calculations
Elastic scattering of low-energy electrons with Sr atoms
International Nuclear Information System (INIS)
Yuan, J.; Zhang, Z.; Wan, H.
1990-01-01
Static-exchange, plus correlation-polarization-potential calculations are performed for elastic low-energy electron scattering from Sr atoms while paying attention to the low-lying shape resonances. The correlation potential is calculated both with and without a scaling factor. A 2 D-shape resonance is produced at 1.0 eV with a parameter-free, and at 1.25 eV with a scaled, correlation potential. No 2 P-shape resonances are predicted, but evidence to support the existence of a stable negative ion Sr - in the 5s 2 5p electron configuration is given from the viewpoint of electron scattering. The bound energy of the extra electron in the negative ion is estimated by transforming the phase shift of the corresponding partial wave into the polarization quantum-defect number and extrapolating the number from positive to negative energies
Parity Violation in Atoms and Polarized Electron Scattering
Bouchiat, Marie-Anne; PAVI'97
1999-01-01
This work is an extensive review of the advances in the field of parity violation experiments in electron scattering at high energy and and in atomic physics. The results are a challenge to the standard electroweak theory and the understanding of hadron structure. The theoretical framework is presented at a pedagogical level, experiments and future projects are reviewed, and the results and their interpretation are discussed.
Measurements of scattering processes in negative ion-atom collisions
International Nuclear Information System (INIS)
Kvale, T.J.
1992-01-01
This Technical Progress Report describes the progress made on the research objectives during the past twelve months. This research project is designed to provide measurements of various scattering processes which occur in H - collisions with atomic (specifically, noble gas and atomic hydrogen) targets at intermediate energies. These processes include: elastic scattering,single- and double-electron detachment, and target excitation/ionization. For the elastic and target inelastic processes where H - is scattered intact, the experimental technique of Ion Energy-Loss Spectroscopy (IELS) will be employed to identify the final target state(s). In most of the above processes, cross sections are unknown both experimentally and theoretically. The measurements in progress will provide either experimentally-determined cross sections or set upper limits to those cross sections. In either case, these measurements will be stringent tests of our understanding in energetic negative ion-atom collisions. This series of experiments required the construction of a new facility and the initial ion beam was accelerated through the apparatus in April 1991
Properties of the scattering amplitude for electron-atom collisions
International Nuclear Information System (INIS)
Combes, J.M.; Tip, A.
1983-02-01
For the scattering of an electron by an atom finiteness of the amplitude at non threshold energies is proved in the framework of the N-body Schroedinger equation. It is also shown that both the direct and exchange amplitudes have analytic continuations for complex values of incident momentum, with pole or cut singularities on the imaginary axis
Theory of neutron scattering by atomic electrons: jj-coupling scheme
International Nuclear Information System (INIS)
Balcar, E.; Lovesey, S.W.; Uppsala Univ.
1991-02-01
Expressions are reported for the matrix element of the neutron-electron interaction for atomic electrons in a j n configuration, appropriate for palladium and platinum group compounds and rare earth and actinide materials. For the latter, f-electron systems, an isolated ion is a realistic approximation. Compact expressions are provided, together with tables of reduced matrix elements, for elastic and inelastic structure factors, and compared with the corresponding Russell-Saunders expressions. Inelastic scattering by two f-electrons, including non-equivalent states, is presented in detail. (author)
International Nuclear Information System (INIS)
Bauer, W.; Rusin, L.Y.; Toennies, J.P.
1978-01-01
Molecular beam scattering experiments have been carried out on the abstraction and exchange reactions of deuterium atoms (T=2600 K) with the hydrogen halides HX(T=300 K) in the range of scattering angles: 0 0 0 (theta/sub cm/=0 0 is the direction of the incident D-atom beam). The apparatus employed a very sensitive electron bombardment detector with a sufficiently low H 2 background to make possible the measurement of differential cross sections of about 0.1 A 2 /sr for reactively scattered HD and H and nonreactively scattered D-atoms. The measured HD signal can be largely attributed to various background sources and only serves to establish a rough upper limit on the abstraction cross section in the angular range investigated. The H-atom signal was more intense. The observed angular distribution was forward peaked, and is attributed to the exchange reaction. The nonreactively scattered D-atom signal was used in conjunction with a recently reported effective spherically symmetric potential to provide an absolute calibration of the detector sensitivity. The measured integral cross sections for the exchange reactions are 2.3 A 2 (D+HCl), 1.3 A 2 (D+HBr) and 1.6 A 2 (D+HI) with an estimated error of about +- 30%. The absolute cross sections and the H-atom angular distributions are consistent with the DX distributions measured by McDonald and Herschbach. Both experimental angular distributions are considerably narrower than those predicted by the recent classical trajectory calculations of Raff, Suzukawa, and Thompson. The implications of the new data for the activation energies for the exchange reactions are discussed
International Nuclear Information System (INIS)
Kiyanagi, Ryoji; Noda, Yukio; Mochida, Tomoyuki; Sugawara, Tadashi
2007-01-01
The isolated hydrogen-bonded materials, 5-methyl-9-hydroxyphenalenone (MeHPLN) and 5-bromo-9-hydroxyphenalenone (Br-HPLN), were studied by means of X-ray and neutron diffraction methods. It was found that the position of the nucleus of the hydrogen atom in the hydrogen-bond region does not agree with the center of mass of the electron cloud of the hydrogen atom. This leads to a local electronic dipole moment in the hydrogen-bond region. Using the experimentally obtained dipole moment, phase transition temperatures for MeHPLN and BrHPLN were calculated based on a tunneling model. Result shows good agreement with the ones obtained by a dielectric measurement. (author)
2017-01-20
AFRL-AFOSR-JP-TR-2017-0012 The Strength of Chaos : accurate simulation of resonant electron scattering by many-electron ions and atoms in the presence...of quantum chaos Igor Bray CURTIN UNIVERSITY OF TECHNOLOGY Final Report 01/20/2017 DISTRIBUTION A: Distribution approved for public release. AF...SUBTITLE The Strength of Chaos : accurate simulation of resonant electron scattering by many- electron ions and atoms in the presence of quantum chaos
A S-matrix-like approximation in the charged particle scattering by the hydrogen atom
International Nuclear Information System (INIS)
Mignaco, J.A.; Tort, A.C.
1979-01-01
The Born approximation for charged particle scattering by the hydrogen atom is unfit at low energies. From a S-matrix-like consideration on the dominance of the neighbour singularities, the calculation of other contributions is suggested. The inclusion of bound states is made, following Eden's and his colaborators' ideas, which are described by their interest and likeness with procedures in the intermediate energy physics. (Author) [pt
The S-wave model for electron-hydrogen scattering revisited
International Nuclear Information System (INIS)
Bartschat, K.; Bray, I.
1996-03-01
The R-matrix with pseudo-states (RMPS) and convergent close-coupling (CCC) methods are applied to the calculation of elastic, excitation, and total as well as single-differential ionization cross sections for the simplified S-wave model of electron-hydrogen scattering. Excellent agreement is obtained for the total cross section results obtained at electron energies between 0 and 100 eV. The two calculations also agree on the single-differential ionization cross section at 54.4 eV for the triplet spin channel, while discrepancies are evident in the singlet channel which shows remarkable structure. 18 refs., 3 figs
Spin asymmetry in resonant electron-hydrogen elastic scattering
International Nuclear Information System (INIS)
McCarthy, I.E.; Shang, Bo.
1993-02-01
Differential cross sections and asymmetries at 90 deg. and 30 deg are calculated for electron-hydrogen elastic scattering over the energies of the lowest 1 S and 3 P resonances using a nine-state coupled-channels calculation with and without continuum effects, which are represented by an equivalent-local polarization potential. The polarization potential improves agreement with experiment in general for the spin-averaged cross sections. It is suggested that continuum effects would be critically tested by asymmetry measurement at 30 deg over the 1 S resonance. 7 refs., 4 figs
The bremsstrahlung induced by 0.3-2 keV electron scattering by Ar atoms
International Nuclear Information System (INIS)
Gnatchenko, E.V.; Tkachenko, A.A.; Verkhovtseva, E.T.
2002-01-01
The differential spectra of a bremsstrahlung resulting from a 0.3-2 keV electron scattering by Ar atoms are studied. Photon energies within the ultrasoft X-ray band from 124 to 190.8 eV, which is characterized by the low dynamic polarizability of the Ar atom, are considered. For the entire spectrum of photon energies (124-190.8 eV), the intensity of the bremsstrahlung differential spectra first grows with an increase in the electron energy from 0.3 to 0.7 keV and then decreases as the electron energy increases from 0.7 to 2 keV. The increase in intensity is directly proportional, and the decrease is inversely proportional to the square root of the energy of the scattered electrons. Within the context of a 'low-energy' approximation, the increase in the number of photons with the electron energy is due to the contribution of the atomic excitation and ionization channels being available during the bremsstrahlung process
Inversion of the total cross sections for electron-molecule and electron-atom scattering
International Nuclear Information System (INIS)
Lun, D.R.; Amos, K.; Allen, L.J.
1994-01-01
Inverse scattering theory has been applied to construct the interaction potentials from total cross sections as a function of energy for electrons scattered off of atoms and molecules. The underlying potentials are assumed to be real and energy independent and are evaluated using the Eikonal approximation and with real phase shifts determined from the total cross sections. The inversion potentials have been determined using either a high energy limit approximation or by using a fixed energy inversion method at select energies. These procedures have been used to analyse e - - CH 4 , e - - SiH 4 , e - -Kr and e - -Xe scattering data in particular. 14 refs., 1 tabs., 3 figs
Lyashchenko, K. N.; Andreev, O. Yu; Voitkiv, A. B.
2018-03-01
We consider electron loss from a hydrogen-like highly charged ion (HCI) in relativistic collisions with hydrogen and helium in the range of impact velocities v min ≤ v ≤ v max (v min and v max correspond to the threshold energy ε th for electron loss in collisions with a free electron and to ≈5 ε th, respectively) where any reliable data for loss cross sections are absent. In this range, where the loss process is characterized by large momentum transfers, we express it in terms of electron loss in collisions with equivelocity protons and electrons and explore by performing a detailed comparative study of these subprocesses. Our results, in particular, show that: (i) compared to equivelocity electrons protons are more effective in inducing electron loss, (ii) the relative effectiveness of electron projectiles grows with increase in the atomic number of a HCI, (iii) collisions with protons and electrons lead to a qualitatively different population of the final-state-electron momentum space and even when the total loss cross sections in these collisions become already equal the spectra of the outgoing electrons still remain quite different in almost the entire volume of the final-state-electron momentum space, (iv) in collisions with hydrogen and helium the contributions to the loss process from the interactions with the nucleus and the electron(s) of the atom could be rather well separated in a substantial part of the final-state-electron momentum space.
Atomic hydrogen cleaning of EUV multilayer optics
Graham, Samuel, Jr.; Steinhaus, Charles A.; Clift, W. Miles; Klebanoff, Leonard E.; Bajt, Sasa
2003-06-01
Recent studies have been conducted to investigate the use of atomic hydrogen as an in-situ contamination removal method for EUV optics. In these experiments, a commercial source was used to produce atomic hydrogen by thermal dissociation of molecular hydrogen using a hot filament. Samples for these experiments consisted of silicon wafers coated with sputtered carbon, Mo/Si optics with EUV-induced carbon, and bare Si-capped and Ru-B4C-capped Mo/Si optics. Samples were exposed to an atomic hydrogen source at a distance of 200 - 500 mm downstream and angles between 0-90° with respect to the source. Carbon removal rates and optic oxidation rates were measured using Auger electron spectroscopy depth profiling. In addition, at-wavelength peak reflectance (13.4 nm) was measured using the EUV reflectometer at the Advanced Light Source. Data from these experiments show carbon removal rates up to 20 Å/hr for sputtered carbon and 40 Å/hr for EUV deposited carbon at a distance of 200 mm downstream. The cleaning rate was also observed to be a strong function of distance and angular position. Experiments have also shown that the carbon etch rate can be increased by a factor of 4 by channeling atomic hydrogen through quartz tubes in order to direct the atomic hydrogen to the optic surface. Atomic hydrogen exposures of bare optic samples show a small risk in reflectivity degradation after extended periods. Extended exposures (up to 20 hours) of bare Si-capped Mo/Si optics show a 1.2% loss (absolute) in reflectivity while the Ru-B4C-capped Mo/Si optics show a loss on the order of 0.5%. In order to investigate the source of this reflectivity degradation, optic samples were exposed to atomic deuterium and analyzed using low energy ion scattering direct recoil spectroscopy to determine any reactions of the hydrogen with the multilayer stack. Overall, the results show that the risk of over-etching with atomic hydrogen is much less than previous studies using RF discharge cleaning
Resonant inelastic scattering of quasifree electrons on ions
International Nuclear Information System (INIS)
Grabbe, S.
1994-01-01
Several studies of resonant-transfer excitation (RTE) have been reported in ion-atom collisions where the doubly excited autoionizing states are produced. Such a complex collision can be approximated as the scattering of quasifree electrons of the target from the projectile ion. Most of the investigations have been restricted to the deexcitation of the autoionizing states to the ground state by Auger electron emission. It has been shown that there is a strong interference between the elastic scattering amplitude and the resonance amplitude. The authors present here the cases where the corresponding interference is between the inelastic scattering and the resonance process. Recent work on 3 ell 3 ell ' resonances that decay predominantly to n=2 states will be presented for C 5+ -molecular hydrogen collisions
International Nuclear Information System (INIS)
Bray, Igor; Konovalov, D.A.; McCarthy, I.E.
1991-04-01
A coupled-channel optical method for electron-atom scattering is applied to elastic electron-sodium scattering at energies of 20, 22.1, 54.4, 100, and 150 eV. It is demonstrated that the effect of all the inelastic channels on elastic scattering may be well reproduced by the 'ab initio' calculated complex non-local polarization potential. Whilst the experiments generally agree at small angles and therefore agree on the total elastic cross section, there is considerable discrepancy at intermediate and backward angles. 9 refs., 2 tabs., 1 fig
International Nuclear Information System (INIS)
Roussel, F.; Pradel, P.; Spiess, G.
1977-01-01
Collisions of ground-state (1 2 S) and metastable (2 2 S) hydrogen atoms with rare gases and molecular hydrogen have been studied in the energy range 0.5--3.0 keV. For an acceptance angle of 55 mrad, the electron loss and the electron-capture cross sections of both H(1 2 S) and H(2 2 S) have been measured and compared with previous experimental values. The deexcitation cross section for H(2 2 S) has been deduced with the help of previously measured total-quenching cross sections for H(2 2 S). The ratio of the electron-capture cross sections for H(2 2 S) relative to H(1 2 S) is found to be very large for argon at low energies. The effects of large-angle scattering and of highly excited states of H are discussed
Low-energy electron scattering by C, N, and O atoms
Energy Technology Data Exchange (ETDEWEB)
Nesbet, R K [International Business Machines Corp., San Jose, Calif. (USA). Research Lab.
1977-07-01
Recent theoretical studies of low-energy electron scattering by C, N, and O atoms are reviewed and results are compared with available experimental data. A critical comparison is made of the two principal methods used in this work-polarized pseudostate expansion with R-matrix computations or direct integration, and Bethe-Goldstone expansion with matrix variational computations. 31 references.
International Nuclear Information System (INIS)
Bartlett, Philip L.; Stelbovics, Andris T.
2004-01-01
We present an efficient generalization of the exterior complex scaling (ECS) method to extract discrete inelastic and ionization amplitudes for electron-impact scattering of atomic hydrogen. This fully quantal method is demonstrated over a range of energies for the collinear and Temkin-Poet models and near-threshold ionization is examined in detail for singlet and triplet scattering. Our numerical calculations for total ionization cross sections near threshold strongly support the classical threshold law of Wannier [Phys. Rev. 90, 817 (1953)] (σ∝E 1.128±0.004 ) for the L=0 singlet collinear model and the semiclassical threshold law of Peterkop [J. Phys. B 16, L587 (1983)] (σ∝E 3.37±0.02 ) for the L=0 triplet collinear model, and are consistent with the semiclassical threshold law of Macek and Ihra [Phys. Rev. A 55, 2024 (1997)] (σ∝exp[(-6.87±0.01)E -1/6 ]) for the singlet Temkin-Poet model
Energy Technology Data Exchange (ETDEWEB)
Gray, Valerie M. [College of William and Mary, Williamsburg, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)
2018-01-01
The Qweak experiment has tested the Standard Model through making a precise measurement of the weak charge of the proton (QpW). This was done through measuring the parity-violating asymmetry for polarized electrons scattering off of unpolarized protons. The parity-violating asymmetry measured is directly proportional to the four-momentum transfer (Q^2) from the electron to the proton. The extraction of QpW from the measured asymmetry requires a precise Q^2 determination. The Qweak experiment had a Q^2 = 24.8 ± 0.1 m(GeV^2) which achieved the goal of an uncertainty of <= 0.5%. From the measured asymmetry and Q^2, QpW was determined to be 0.0719 ± 0.0045, which is in good agreement with the Standard Model prediction. This puts a 7.5 TeV lower limit on possible "new physics". This dissertation describes the analysis of Q^2 for the Qweak experiment. Future parity-violating electron scattering experiments similar to the Qweak experiment will measure asymmetries to high precision in order to test the Standard Model. These measurements will require the beam polarization to be measured to sub-0.5% precision. Presently the electron beam polarization is measured through Moller scattering off of a ferromagnetic foil or through using Compton scattering, both of which can have issues reaching this precision. A novel Atomic Hydrogen Moller Polarimeter has been proposed as a non-invasive way to measure the polarization of an electron beam via Moller scattering off of polarized monatomic hydrogen gas. This dissertation describes the development and initial analysis of a Monte Carlo simulation of an Atomic Hydrogen Moller Polarimeter.
ZZ ELAST2, Database of Cross Sections for the Elastic Scattering of Electrons and Positrons by Atoms
International Nuclear Information System (INIS)
2002-01-01
1 - Historical background and information: This database is an extension of the earlier database, 'Elastic Scattering of Electrons and Positrons by Atoms: Database ELAST', Report NISTIR 5188, 1993. Cross sections for the elastic scattering of electrons and positrons by atoms were calculated at energies from 1 KeV to 100 MeV. Up to 10 MeV the RELEL code of Riley was used. Above 10 MeV the ELSCAT code was used, which calculated the factored cross sections and evaluates the screening factor Kscr in WKB approximation. 2 - Application of the data: This database was developed to provide input for the transport codes, such as ETRAN, and includes differential cross sections, the total cross section, and the transport cross sections. In addition, a code TRANSX is provided that generates transport cross section of arbitrary order needed as input for the calculation of Goudsmit-Saunderson multiple-scattering angular distribution 3 - Source and scope of data: The database includes cross sections at 61 energies for electrons and 41 energies from positrons, covering the energy region from 1 KeV to 100 MeV. The number of deflection angles included in the database is 314 angles. Total and transport cross sections are also included in this package. The data files have an extension (jjj) that represents the atomic number of the target atom. The database includes auxiliary data files that enable the ELASTIC code to include the following optional modifications: (i) the inclusion of the exchange correction for electrons scattering; (ii) the conversion of the cross sections for scattering by free atoms to cross sections for scattering by atoms in solids; (iii) ti reduction of the cross sections at large angles and at high energies when the nucleus is treated as an extended rather than a point charge
Vibrationally elastic and inelastic scattering of electrons by hydrogen sulphide molecules
International Nuclear Information System (INIS)
Nishimura, Tamio; Itikawa, Yukikazu
1996-01-01
Vibrationally elastic and inelastic cross sections (differential and integral ones) are calculated for electron scattering from hydrogen sulphide (H 2 S) at the collision energies 3-30 eV. Vibrational excitation of all three fundamental modes is considered. The calculation is based on the rotationally sudden and a vibrationally close-coupling method using an ab initio electrostatic potential. The effects of electron exchange and target polarization are taken into account approximately. The resulting cross sections are compared with the experimental data available. The present differential cross sections (DCS) for the elastic scattering reproduce the experimental data well. For the inelastic scattering, the present DCS is too small at 3 eV, compared with the experimental data. This is probably due to a shape resonance, which the present calculation would not be sufficiently accurate to produce. In the higher energy region (i.e. above about 10 eV), the present vibrational cross section should be more reliable, but no experimental data are available so far. (Author)
Scattering of an ultrashort electromagnetic radiation pulse by an atom in a broad spectral range
International Nuclear Information System (INIS)
Astapenko, V. A.
2011-01-01
The scattering of an ultrashort electromagnetic pulse by atomic particles is described using a consistent quantum-mechanical approach taking into account excitation of a target and nondipole electromagnetic interaction, which is valid in a broad spectral range. This approach is applied to the scattering of single- and few-cycle pulses by a multielectron atom and a hydrogen atom. Scattering spectra are obtained for ultrashort pulses of different durations. The relative contribution of “elastic” scattering of a single-cycle pulse by a hydrogen atom is studied in the high-frequency limit as a function of the carrier frequency and scattering angle.
Karlovets, Dmitry V; Serbo, Valeriy G
2017-10-27
Within a plane-wave approximation in scattering, an incoming wave packet's Wigner function stays positive everywhere, which obscures such purely quantum phenomena as nonlocality and entanglement. With the advent of the electron microscopes with subnanometer-sized beams, one can enter a genuinely quantum regime where the latter effects become only moderately attenuated. Here we show how to probe negative values of the Wigner function in scattering of a coherent superposition of two Gaussian packets with a nonvanishing impact parameter between them (a Schrödinger's cat state) by atomic targets. For hydrogen in the ground 1s state, a small parameter of the problem, a ratio a/σ_{⊥} of the Bohr radius a to the beam width σ_{⊥}, is no longer vanishing. We predict an azimuthal asymmetry of the scattered electrons, which is found to be up to 10%, and argue that it can be reliably detected. The production of beams with the not-everywhere-positive Wigner functions and the probing of such quantum effects can open new perspectives for noninvasive electron microscopy, quantum tomography, particle physics, and so forth.
Magnetic scattering of neutrons by atoms
International Nuclear Information System (INIS)
Stassis, C.; Deckman, H.W.
1976-01-01
The magnetic scattering of neutrons by an atom or ion possessing both a spin and orbital magnetic moment is examined. For an atom in the 1sup(n) electronic configuration the magnetic scattering amplitude is determined by matrix elements of even-order electric and odd-order magnetic multipoles, whose order of multipolarity k is less than or equal to 21 + 1. The calculation of the matrix elements of these multipoles is separated into evaluating radial matrix elements and matrix elements of the Racah tensors Wsup(0,k) and Wsup(1,k') where k is an even integar less than or equal to 21. The calculation of the matrix elements of these tensors is considerably simplified by selection rules based on the groups Sp(41 + 2), R(21 + 1), R(3) and in the case of f-electrons, the special group G 2 . It is shown that, in the case of elastic scattering by an atom or an ion whose state is a single Russell-Saunders state, the magnetic scattering amplitude can be written in the conventional form p(q)qsub(m).sigma. General expressions for the amplitude p(q) as well as the elastic magnetic form factor are obtained. The evaluation of the coherent magnetic scattering amplitude by an atom in a magnetic field is discussed, and the small-q approximation to the elastic magnetic scattering is considered. The formation is illustrated for the important case of d- and f-electrons. The generalization of the formalism to the case of mixed atomic configurations is examined in some detail. (author)
Dapor, Maurizio
2018-03-29
Quantum information theory deals with quantum noise in order to protect physical quantum bits (qubits) from its effects. A single electron is an emblematic example of a qubit, and today it is possible to experimentally produce polarized ensembles of electrons. In this paper, the theory of the polarization of electron beams elastically scattered by atoms is briefly summarized. Then the POLARe program suite, a set of computer programs aimed at the calculation of the spin-polarization parameters of electron beams elastically interacting with atomic targets, is described. Selected results of the program concerning Ar, Kr, and Xe atoms are presented together with the comparison with experimental data about the Sherman function for low kinetic energy of the incident electrons (1.5eV-350eV). It is demonstrated that the quantum-relativistic theory of the polarization of electron beams elastically scattered by atoms is in good agreement with experimental data down to energies smaller than a few eV.
Bremsstrahlung in electron-positronium scattering
International Nuclear Information System (INIS)
Amusia, M.Ya.; Korol, A.V.; Solovyov, A.V.
1986-01-01
The spectrum of radiation formed in the fast nonrelativistic electron scattering on positronium is calculated. It is shown that all the radiation proceeds via virtual positronium deformations during the collision. An essential difference of bremsstrahlung spectra in electron on positronium and electron on hydrogen scattering is demonstrated. (orig.)
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-C α 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
Theoretical calculations of electron-impact and radiative processes in atoms
International Nuclear Information System (INIS)
Pindzola, M.S.
1975-01-01
Electron-impact and radiative processes in atoms are investigated with particular attention paid to the effects of electron correlations. Using the optical potential method, the cross section for the elastic scattering of electrons by the neutral argon atom is calculated from 0 to 300 eV. Corrections to the Hartree--Fock cross section are obtained from a many-particle perturbation expansion. The effects of electron correlations are found to be quite significant at low energy. The optical potential results are compared with a polarized orbital calculation, the Born approximation and experiment. The 2s and 2p excitation cross sections for electron scattering on hydrogen are calculated by two similar methods. The distorted wave method is applied and the effect of calculating the outgoing scattered electron in the potential of the initial or final state is investigated. The imaginary part of the optical potential is also calculated in lowest order by the use of many-body diagrams. The subshell photoionization cross sections in argon are calculated using the acceleration, length and velocity forms of the dipole operator. First order electron correlation corrections to the Hartree--Fock approximation are obtained through the use of many-body perturbation theory. Also investigated is the two photon ionization cross section for the neutral argon atom. A double perturbation expansion in the Coulomb correlations and the atom-radiation field interaction is made. Contributions from intermediate states are obtained by direct summation over Hartree--Fock bound and continuum single particle states. The effects of electron correlations and photon radiative corrections are investigated
Analytical transition-matrix treatment of electric multipole polarizabilities of hydrogen-like atoms
International Nuclear Information System (INIS)
Kharchenko, V.F.
2015-01-01
The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the case of the bound system formed by the Coulomb interaction the corresponding inhomogeneous integral equation determining an off-shell scattering function, which consistently describes virtual multiple scattering, can be solved exactly analytically for all electric multipole polarizabilities. Our method allows to reproduce the known Dalgarno–Lewis formula for electric multipole polarizabilities of the hydrogen atom in the ground state and can also be applied to determine the polarizability of the atom in excited bound states. - Highlights: • A new description for electric polarization of hydrogen-like atoms. • Expression for multipole polarizabilities in terms of off-shell scattering functions. • Derivation of integral equation determining the off-shell scattering function. • Rigorous analytic solving the integral equations both for ground and excited states. • Study of contributions of virtual multiple scattering to electric polarizabilities
International Nuclear Information System (INIS)
Woods, J.P.
1986-01-01
High-resolution (10-meV FWHM) low-energy (≤ 100eV) electrons are scattered from the tungsten (100) surface. Electron-energy-loss spectroscopy (EELS) selection rules are utilized to identify vibrational modes of the surface tungsten atoms. A 36-meV mode is measured on the c(2 X 2) thermally reconstructed surface and is modeled as an overtone of the 18-meV mode at M in the surface Brillouin zone. The superstructure of the reconstructed surface allows this mode to be observed in specular scattering. The surface tungsten atoms return to their bulk lateral positions with saturated hydrogen (β 1 phase) adsorption; and a 26-meV mode identified is due to the perpendicular vibration of the surface tungsten layers. The clean-room temperature surface does not display either low-energy vibrations and the surface is modeled as disordered. The three β 1 phase hydrogen vibrations are observed and a new vibration at 118 meV is identified. The 118-meV cross section displays characteristics of a parallel mode, but calculations show this assignment to be erroneous. There are two hydrogen atoms for each surface tungsten atom in the β 1 phase, and lattice-dynamical calculations show that the 118-meV mode is due to a hydrogen-zone edge vibration. The predicted breakdown of the parallel hydrogen vibration selection rule was not observed
What we do and not know about electron impact excitation of atomic hydrogen
International Nuclear Information System (INIS)
Callaway, J.
1982-11-01
The present state of knowledge derived from both theoretical and experimental information on electron impact excitation of atomic hydrogen is briefly reviewed. Suggestions are made for further calculations and for additional experiments. (author)
Inelastic scattering of quasifree electrons on O7+ projectiles
International Nuclear Information System (INIS)
Toth, G.; Grabbe, S.; Richard, P.; Bhalla, C.P.
1996-01-01
Absolute doubly differential cross sections (DDCS close-quote s) for the resonant inelastic scattering of quasifree target electrons on H-like projectiles have been measured. Electron spectra for 20.25-MeV O 7+ projectiles on an H 2 target were measured. The spectra contain a resonant contribution from the 3l3l ' doubly excited states of O 6+ , which decay predominantly to the 2l states of the O 7+ via autoionization, and a nonresonant contribution from the direct excitation of the projectiles to the O 7+ (2l) state by the quasifree target electrons. Close-coupling R-matrix calculations for the inelastic scattering of free electrons on O 7+ ions were performed. The relation between the electron-ion inelastic scattering calculation and the electron DDCS close-quote s for the ion-atom collision was established by using the inelastic scattering model (ISM). We found excellent agreement between the theoretical and measured resonant peak positions and relative peak heights. The calculated absolute double differential cross sections for the resonance processes are also in good agreement with the measured data. The implication is that collisions of highly charged ions on hydrogen can be used to obtain high-resolution, angle- resolved differential inelastic electron-scattering cross section. copyright 1996 The American Physical Society
Electron scattering by molecular oxygen
International Nuclear Information System (INIS)
Duddy, P.E.
1999-03-01
Collisions of electrons with molecules is one of the fundamental processes which occur both in atomic and molecular physics and also in chemistry. These collisions are vital in determining the energy balance and transport properties of electrons in gases and plasmas at low temperatures. There are many important applications for the basic understanding of these collision processes. For example, the study of planetary atmospheres and the interstellar medium involves electron collisions with both molecules and molecular ions. In particular, two of the major cooling mechanisms of electrons in the Earth's ionosphere are (i) the fine structure changing transitions of oxygen atoms by electron impact and (ii) the resonant electron-impact vibrational excitation of N 2 . Other applications include magnetohydrodynamic power generation and laser physics. A molecule, by definition, will contain more than one nucleus and consequently the effect of nuclear motion in the molecule leads to many extra processes in electron scattering by molecules which cannot occur in electron-atom scattering. As for atoms, both elastic and inelastic scattering occur, but in the case of inelastic electron scattering by molecules, the target molecule is excited to a different state by the process. The excitation may be one, or some combination, of rotational, vibrational and electronic transitions. Other reactions which may occur include dissociation of the molecule into its constituent atoms or ionisation. Another difficulty arises when considering the interactions between the electron and the molecule, This interaction, which considerably complicates the calculation, is non-spherical and various methods have been developed over the years to represent this interaction. This thesis considers electron scattering by molecular oxygen in the low energy range i.e. 0-15eV. These collisions are of considerable interest in atmospheric physics and chemistry where the electron impact excitation of O 2 has
Numerology, hydrogenic levels, and the ordering of excited states in one-electron atoms
Armstrong, Lloyd, Jr.
1982-03-01
We show that the observed ordering of Rydberg states of one-electron atoms can be understood by assuming that these states are basically hydrogenic in nature. Much of the confusion concerning this point is shown to arise from the failure to differentiate between hydrogenic ordering as the nuclear charge approaches infinity, and hydrogenic ordering for an effective charge of one. The origin of κ ordering of Rydberg levels suggested by Sternheimer is considered within this picture, and the predictions of κ ordering are compared with those obtained by assuming hydrogenic ordering.
Scattering of atomic and molecular ions from single crystal surfaces of Cu, Ag and Fe
International Nuclear Information System (INIS)
Zoest, J.M. van.
1986-01-01
This thesis deals with analysis of crystal surfaces of Cu, Ag and Fe with Low Energy Ion scattering Spectroscopy (LEIS). Different atomic and molecular ions with fixed energies below 7 keV are scattered by a metal single crystal (with adsorbates). The energy and direction of the scattered particles are analysed for different selected charge states. In that way information can be obtained concerning the composition and atomic and electronic structure of the single crystal surface. Energy spectra contain information on the composition of the surface, while structural atomic information is obtained by direction measurements (photograms). In Ch.1 a description is given of the experimental equipment, in Ch.2 a characterization of the LEIS method. Ch.3 deals with the neutralization of keV-ions in surface scattering. Two different ways of data interpretation are presented. First a model is treated in which the observed directional dependence of neutralization action of the first atom layer of the surface is presented by a laterally varying thickness of the neutralizing layer. Secondly it is shown that the data can be reproduced by a more realistic, physical model based on atomic transition matrix elements. In Ch.4 the low energy hydrogen scattering is described. The study of the dissociation of H 2 + at an Ag surface r0230ted in a model based on electronic dissociation, initialized by electron capture into a repulsive (molecular) state. In Ch.5 finally the method is applied to the investigation of the surface structure of oxidized Fe. (Auth.)
Analysis of multiple scattering contributions in electron-impact ionization of molecular hydrogen
Ren, Xueguang; Hossen, Khokon; Wang, Enliang; Pindzola, M. S.; Dorn, Alexander; Colgan, James
2017-10-01
We report a combined experimental and theoretical study on the low-energy (E 0 = 31.5 eV) electron-impact ionization of molecular hydrogen (H2). Triple differential cross sections are measured for a range of fixed emission angles of one outgoing electron between {θ }1=-70^\\circ and -130° covering the full 4π solid angle of the second electron. The energy sharing of the outgoing electrons varies from symmetric ({E}1={E}2=8 eV) to highly asymmetric (E 1 = 1 eV and E 2 = 15 eV). In addition to the binary and recoil lobes, a structure is observed perpendicular to the incoming beam direction which is due to multiple scattering of the projectile inside the molecular potential. The absolutely normalized experimental cross sections are compared with results from the time-dependent close-coupling (TDCC) calculations. Molecular alignment dependent TDCC results demonstrate that these structures are only present if the molecule axis is lying in the scattering plane.
Local versus non-local core potentials in electron scattering from sodium atoms
International Nuclear Information System (INIS)
Bartschat, K.; Bray, I.
1996-01-01
We have tested the use of a local potential instead of the non-local Hartree-Fock potential to represent exchange effects between the valence or the projectile electron and the core in electron scattering from sodium atoms. For some of the most detailed observables in this collision system, the results of the two approaches are nearly identical, even though the effect of the exchange part is shown to be particularly large. (Author)
Local vs. Non-local core potentials in electron scattering from sodium atoms
International Nuclear Information System (INIS)
Bartschat, K.; Bray, I.
1996-02-01
We have tested the use of a local potential instead of the non-local Hartree-Fock potential to represent exchange effects between the valence or the projectile electron and the core in electron scattering from sodium atoms For some of the most detailed observables in this collision system/ the results of the two approaches are nearly identical, even though the effect of the exchange part is shown to be particularly large. (authors). 16 refs., 4 figs
International Nuclear Information System (INIS)
Panek, P.; Kaminski, J.Z.; Ehlotzky, F.
2002-01-01
We reconsider the relativistic scattering of electrons by an atom, being approximated by a static potential, in an extremely powerful electromagnetic plane wave of frequency ω and linear polarization ε. Since to a first order of approximation spin effects can be neglected, we first describe the scattered electron by the Gordon solution of the Klein-Gordon equation. Then we investigate the same scattering process by including the spin effects, using for the electron the Volkov solution of the Dirac equation. For sufficiently energetic electrons, the first-order Born approximation can be employed to represent the corresponding scattering matrix element. We compare the results of the differential cross sections of induced and inverse bremsstrahlung, evaluated from both approximations, for various parameter values and angular configurations and we find that in most cases the spin effects are marginal, even at very high laser power. On the other hand, we recover the various asymmetries in the angular distributions of the scattered electrons and their respective energies due to the laser-induced drift motion of the electrons in the direction of propagation of the radiation field, thus confirming the findings of our previous work [Phys. Rev. A 59, 2105 (1999); Laser Physics 10, 163 (2000)
International Nuclear Information System (INIS)
Paske, W.C.; Shadfar, S.; Lorentz, S.R.; Steph, N.C.; Golden, D.E.
1981-01-01
A digital technique has been developed which allows the study of narrow structure in total electron-atom and electron-molecule scattering cross sections without requiring a highly monoenergetic electron beam, modulation of the electron gun, or phase sensitive detection. The electron current transmitted through a gas cell is digitized as the electron energy is stepped by ΔE through the energy range of interest. A transmitted electron difference signal is then obtained using a computer. As examples of this technique, the difference spectra are presented for He near 19.35 eV and for N 2 for the energy range from 10.3 to 15.0 eV. In the present case an instrumental resolution of 30 meV FWHM has been obtained
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)
Convergent Close-Coupling Calculations for Electron-Atom and Electron-Molecule Scattering
International Nuclear Information System (INIS)
Fursa, Dmitry; Zammit, M.C.; Bostock, C.J.; Bray, I.
2014-01-01
The Convergent Close-Coupling (CCC) method developed in our group has been applied extensively to study electron-atom/ion collisions and recently has been extended to electron collisions with diatomic molecules. This approach relies on the ability to represent the infinite number of target bound states and its continuum via a finite number of states obtained by a diagonalization of the target in a square-integrable (Sturmian) one-electron basis. We normally use a Laguerre basis though other choices are possible, for example a boxed-based basis or a B-spline basis. The choice of the basis is governed by the physical problem under consideration. As the size of a Sturmian basis increases the calculated negative energy states (relative to the corresponding ionization stage of the target) converge to the target true bound states and the positive energy states provide an increasingly dense representation of the target continuum. We then perform a multichannel expansion of the total (projectile plus target electrons) wave function and formulate a set of close-coupling equations. These equations are transformed into momentum space where they take the form of the Lippmann-Schwinger equations for the T-matrix. A solution of the T-matrix equations is obtained at each total energy E by converting them into a set of linear equations that are solved by standard techniques. We perform a partial-wave expansion of the projectile wave function and take into account the symmetry of the scattering system (e.g, total spin, parity, etc.) in order to reduce the size of the coupled equations and make calculations feasible. As soon as the T-matrix is obtained we can evaluate scattering amplitudes and cross sections for the transitions of interest. For the case of molecular targets the formulation is done within the fixed-nuclei approximation. We adopt a single-centre approach in CCC calculations. This allows us to utilize a great deal of computational development thoroughly tested for
International Nuclear Information System (INIS)
Can, C.; Gray, T.J.; Varghese, S.L.; Hall, J.M.; Tunnell, L.N.
1985-01-01
Electron-capture cross sections for low-velocity (10 6 --10 7 cm/s) highly charged Ne/sup q/+ (2< or =q< or =7) and Ar/sup q/+ (2< or =q< or =10)= projectiles incident on molecular- and atomic-hydrogen targets have been measured. A recoil-ion source that used the collisions of fast heavy ions (1 MeV/amu) with target gas atoms was utilized to produce slow highly charged ions. Atomic hydrogen was produced by dissociating hydrogen molecules in a high-temperature oven. Measurements and analysis of the data for molecular- and atomic-hydrogen targets are discussed in detail. The measured absolute cross sections are compared with published data and predictions of theoretical models
International Nuclear Information System (INIS)
Rille, E.; Peacher, J.L.; Redd, E.; Kvale, T.J.; Seely, D.G.; Blankenship, D.M.; Olson, R.E.; Park, J.T.
1984-01-01
Elastic angular differential cross sections for small-angle scattering of protons by atomic hydrogen have been measured. The technique utilized unambigously distinguishes the elastically and inelastically scattered ions. The cross sections fall monotonically by 3 orders of magnitude in the angular range from 0.5 to 3.0 mrad, in the center-of-mass system. The experimental data obtained are in very good agreement with a multistate calculation and in fair agreement with both our Glauber-approximation and classical-trajectory Monte Carlo results
Diamond surface: atomic and electronic structure
International Nuclear Information System (INIS)
Pate, B.B.
1984-01-01
Experimental studies of the diamond surface (with primary emphasis on the (111) surface) are presented. Aspects of the diamond surface which are addressed include (1) the electronic structure, (2) the atomic structure, and (3) the effect of termination of the lattice by foreign atoms. Limited studies of graphite are discussed for comparison with the diamond results. Experimental results from valence band and core level photoemission spectroscopy (PES), Auger electron spectroscopy (AES), low energy electron diffraction (LEED), and carbon 1s near edge x-ray absorption fine structure (NEXAFS) spectroscopy (both the total electron yield (TEY) and Auger electron yield (AEY) techniques) are used to study and characterize both the clean and hydrogenated surface. In addition, the interaction of hydrogen with the diamond surface is examined using results from vibrational high resolution low energy electron loss spectroscopy (in collaboration with Waclawski, Pierce, Swanson, and Celotta at the National Bureau of Standards) and photon stimulated ion desorption (PSID) yield at photon energies near the carbon k-edge (hv greater than or equal to 280 eV). Both EELS and PSID verify that the mechanically polished 1 x 1 surface is hydrogen terminated and also that the reconstructed surface is hydrogen free. The (111) 2 x 2/2 x 1 reconstructed surface is obtained from the hydrogenated (111) 1 x 1:H surface by annealing to approx. = 1000 0 C. We observe occupied intrinsic surface states and a surface chemical shift (0.95 +- 0.1 eV) to lower binding energy of the carbon 1s level on the hydrogen-free reconstructed surface. Atomic hydrogen is found to be reactive with the reconstructed surface, while molecular hydrogen is relatively inert. Exposure of the reconstructed surface to atomic hydrogen results in chemisorption of hydrogen and removal of the intrinsic surface state emission in and near the band gap region
International Nuclear Information System (INIS)
Collins, L.A.; Schneider, B.I.
1984-01-01
The linear algebraic, separable potential approach is applied to the electronic excitation of atoms and molecules by electron impact. By representing the exchange and off-diagonal direct terms on a basis, the standard set of coupled inelastic equations is reduced to a set of elastic inhomogeneous equations. The procedure greatly simplifies the formulation by allowing a large portion of the problem to be handled by standard bound-state techniques and by greatly reducing the order of the scattering equations that must be solved. Application is made to the excitation of atomic hydrogen in the three-state close-coupling (1s, 2s, 2p) approximation. (author)
International Nuclear Information System (INIS)
Blevin, H.A.; Fletcher, J.; Hunter, S.R.
1978-05-01
In a recent paper, a Monte-Carlo simulation of electron swarms in hydrogen using an isotropic scattering model was reported. In this previous work discrepancies between the predicted and measured electron transport parameters were observed. In this paper a far more realistic anisotropic scattering model is used. Good agreement between predicted and experimental data is observed and the simulation code has been used to calculate various parameters which are not directly measurable
Electrons and atoms in intense laser fields
International Nuclear Information System (INIS)
Davidovich, L.
1982-11-01
Several non-linear effects that show up when electrons and atoms interact with strong laser fields are considered. Thomson scattering, electron potential scattering in the presence of a laser beam, atomic ionization by strong laser fields, the refraction of electrons by laser beams and the Kapitza-Dirac effect are discussed. (Author) [pt
Electrons and atoms in intense laser fields
International Nuclear Information System (INIS)
Davidovich, L.
1982-01-01
Several non-linear effects that show up when electrons and atoms interact with strong laser fields are considered. Thomson scattering, electron potential scattering in the presence of a laser beam, atomic ionization by strong laser fields, the refraction of electrons by laser beams and the Kapitza-Dirac effect are discussed. (Author) [pt
Chemical reaction between single hydrogen atom and graphene
International Nuclear Information System (INIS)
Ito, Atsushi; Nakamura, Hiroaki; Takayama, Arimichi
2007-04-01
We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified Brenner's empirical bond order potential. The three reactions, that is, absorption reaction, reflection reaction and penetration reaction, are observed in our simulation. Reaction rates depend on the incident energy of the hydrogen atom and the graphene temperature. The dependence can be explained by the following mechanisms: (1) The hydrogen atom receives repulsive force by π-electrons in addition to nuclear repulsion. (2) Absorbing the hydrogen atom, the graphene transforms its structure to the 'overhand' configuration such as sp 3 state. (3) The hexagonal hole of the graphene is expanded during the penetration of the hydrogen atom. (author)
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)
Unified description of H-atom-induced chemicurrents and inelastic scattering.
Kandratsenka, Alexander; Jiang, Hongyan; Dorenkamp, Yvonne; Janke, Svenja M; Kammler, Marvin; Wodtke, Alec M; Bünermann, Oliver
2018-01-23
The Born-Oppenheimer approximation (BOA) provides the foundation for virtually all computational studies of chemical binding and reactivity, and it is the justification for the widely used "balls and springs" picture of molecules. The BOA assumes that nuclei effectively stand still on the timescale of electronic motion, due to their large masses relative to electrons. This implies electrons never change their energy quantum state. When molecules react, atoms must move, meaning that electrons may become excited in violation of the BOA. Such electronic excitation is clearly seen for: ( i ) Schottky diodes where H adsorption at Ag surfaces produces electrical "chemicurrent;" ( ii ) Au-based metal-insulator-metal (MIM) devices, where chemicurrents arise from H-H surface recombination; and ( iii ) Inelastic energy transfer, where H collisions with Au surfaces show H-atom translation excites the metal's electrons. As part of this work, we report isotopically selective hydrogen/deuterium (H/D) translational inelasticity measurements in collisions with Ag and Au. Together, these experiments provide an opportunity to test new theories that simultaneously describe both nuclear and electronic motion, a standing challenge to the field. Here, we show results of a recently developed first-principles theory that quantitatively explains both inelastic scattering experiments that probe nuclear motion and chemicurrent experiments that probe electronic excitation. The theory explains the magnitude of chemicurrents on Ag Schottky diodes and resolves an apparent paradox--chemicurrents exhibit a much larger isotope effect than does H/D inelastic scattering. It also explains why, unlike Ag-based Schottky diodes, Au-based MIM devices are insensitive to H adsorption.
Trapping hydrogen atoms from a neon-gas matrix: a theoretical simulation.
Bovino, S; Zhang, P; Kharchenko, V; Dalgarno, A
2009-08-07
Hydrogen is of critical importance in atomic and molecular physics and the development of a simple and efficient technique for trapping cold and ultracold hydrogen atoms would be a significant advance. In this study we simulate a recently proposed trap-loading mechanism for trapping hydrogen atoms released from a neon matrix. Accurate ab initio quantum calculations are reported of the neon-hydrogen interaction potential and the energy- and angular-dependent elastic scattering cross sections that control the energy transfer of initially cold atoms are obtained. They are then used to construct the Boltzmann kinetic equation, describing the energy relaxation process. Numerical solutions of the Boltzmann equation predict the time evolution of the hydrogen energy distribution function. Based on the simulations we discuss the prospects of the technique.
International Nuclear Information System (INIS)
Geng Zicai; Xu Yong; Yang Xuefeng; Wang Weiguo; Zhu Aimin
2005-01-01
Atomic hydrogen plays an important role in the chemical vapour deposition of functional materials, plasma etching and new approaches to the chemical synthesis of hydrogen-containing compounds. This work reports experimental determinations of atomic hydrogen in microwave discharge hydrogen plasmas formed from the TM 01 microwave mode in an ASTeX-type reactor, via optical emission spectroscopy using Ar as an actinometer. The relative intensities of the H atom Balmer lines and Ar-750.4 nm emissions as functions of input power and gas pressure have been investigated. At an input microwave power density of 13.5 W cm -3 , the approximate hydrogen dissociation fractions calculated from electron-impact excitation and quenching cross sections in the literature, decreased from ∼0.08 to ∼0.03 as the gas pressure was increased from 5 to 25 Torr. The influences of the above cross sections, and the electron and gas temperatures of the plasmas on the determination of the hydrogen dissociation fraction data have been discussed
Bhatia, A. K.; Temkin, A.; Fisher, Richard R. (Technical Monitor)
2001-01-01
We report on the first part of a study of electron-hydrogen scattering, using a method which allows for the ab initio calculation of total and elastic cross sections at higher energies. In its general form the method uses complex 'radial' correlation functions, in a (Kohn) T-matrix formalism. The titled method, abbreviated Complex Correlation Kohn T (CCKT) method, is reviewed, in the context of electron-hydrogen scattering, including the derivation of the equation for the (complex) scattering function, and the extraction of the scattering information from the latter. The calculation reported here is restricted to S-waves in the elastic region, where the correlation functions can be taken, without loss of generality, to be real. Phase shifts are calculated using Hylleraas-type correlation functions with up to 95 terms. Results are rigorous lower bounds; they are in general agreement with those of Schwartz, but they are more accurate and outside his error bounds at a couple of energies,
Electron scattering by an atom in the field of resonant laser radiation
International Nuclear Information System (INIS)
Agre, M.; Rapoport, L.
1982-01-01
The collision of an electron with an atom in the field of intense electromagnetic radiation that is at resonance with two atomic multiplets is investigated theoretically. Expressions are obtained for the amplitudes of the elastic and inelastic scattering with emission (absorption) of photons. The case of a ground state at resonance with a doublet is considered in detail. It is shown that photon absorption takes place predominantly in the case of resonance in inelastic transitions from a state of the lower multiplet, and photon emission takes place in transitions from a state of the upper multiplet
Theoretical aspects of the stabilization of atomic hydrogen
International Nuclear Information System (INIS)
Eijnde, J.P.H.W. van den.
1984-01-01
This thesis describes a theoretical study of processes leading to recombination of hydrogen atoms into molecular form. A relaxation process, due to the transition among the lowest two hyperfine levels of atomic hydrogen, turns out to be of fundamental importance for the recombination rate. Models have been formulated to calculate the relaxation rate by means of quantum mechanical scattering theory. For processes in the bulk of the gas the results of an almost exact coupled-channels calculation have been compared with approximate models. In these models first-order approximations are applied, as well as approximations connected with the large distance of closest approach of the colliding hydrogen atoms. The assumptions turned out to be correct to the promille level, except for the so-called high-temperature limit. (Auth.)
Hirshfeld atom refinement for modelling strong hydrogen bonds.
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.
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.
Laser Assisted Free-Free Transition in Electron - Atom Collision
Sinha, C.; Bhatia, A. K.
2011-01-01
Free-free transition is studied for electron-Hydrogen atom system in ground state at very low incident energies in presence of an external homogeneous, monochromatic and linearly polarized laser field. The incident electron is considered to be dressed by the laser in a non perturbative manner by choosing the Volkov solutions in both the channels. The space part of the scattering wave function for the electron is solved numerically by taking into account the effect of electron exchange, short range as well as of the long range interactions. Laser assisted differential as well as elastic total cross sections are calculated for single photon absorption/emission in the soft photon limit, the laser intensity being much less than the atomic field intensity. A strong suppression is noted in the laser assisted cross sections as compared to the field free situations. Significant difference is noted in the singlet and the triplet cross sections.
International Nuclear Information System (INIS)
Oliveira, L.E.M.C. de.
1976-01-01
The electronic structure of the interstitial hydrogen atom in alkaline-earth fluorides has been studied using the self-consistent-field multiple-scattering Xα method. In the calculations a cluster constituted by the hydrogen atom and its first anion and cation neighbors has been used. The contact parameters with the proton and the fluorine nuclei have been evaluated. The agreement obtained with the experimental results is in general good and indicates that this method is also appropriate to study defects in ionic crystals. (author) [pt
Hybrid Theory of P-Wave Electron-Hydrogen Elastic Scattering
Bhatia, Anand
2012-01-01
We report on a study of electron-hydrogen scattering, using a combination of a modified method of polarized orbitals and the optical potential formalism. The calculation is restricted to P waves in the elastic region, where the correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only 35-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned previous calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts.
Electron transfer, ionization, and excitation atomic collisions
International Nuclear Information System (INIS)
Winter, T.G.; Alston, S.G.
1990-01-01
Basic atomic-collision processes at intermediate and high energies are being studied theoretically at Penn State by Alston and Winter. In the high velocity regime, single-electron capture is treated using a high order multiple-scattering approach; extensive comparison with experiment and analysis of mechanisms have been made. Fitting the calculated amplitude with a simple analytic form, the asymptotic velocity dependence of the cross section is obtained. The effect on the capture amplitude of altering the inner part of the internuclear potential has also been explored. In the intermediate velocity regime, earlier work on collisions between protons and hydrogenic-ion targets using a coupled-state approach is being extended to the two-electron helium target. 29 refs
Continuum-Coupling in Electron-Atom scattering
International Nuclear Information System (INIS)
Ballance, C.P.; Griffin, D.C.; Badnell, N.R.; Loch, S.D.; Pindzola, M.S.
2004-01-01
High quality fundamental atomic data provide the foundation of accurate collisional-radiative models of laboratory and astrophysical plasmas. In the SciDAC (Scientific Discovery through Advanced Computing) project entitled 'Terascale Computational Atomic Physics for the Edge Region in Controlled Fusion Plasmas', we employ an integrated approach from the calculation of basic atomic data to the modeling necessary for the interpretation of controlled nuclear fusion experiments. For example, helium electron-impact excitation results support helium puff experiments on the MAST (Mega Ampere Spherical Tokamak) at Culham to diagnose the radial variation in plasma density and temperature. Similarly, electron-impact excitation/ionization work for isonuclear beryllium will prove vital if beryllium is adopted as a surface material for the plasma-facing walls for ITER. Here we will discuss some examples of electron-impact excitation and ionization, where the effects of coupling to and between the target continuum states are large, and advanced close-coupling methods are required in order to generate data of sufficient accuracy
Electron capture in slow collisions of multicharged ions with hydrogen atoms using merged beams
International Nuclear Information System (INIS)
Havener, C.C.; Nesnidal, M.P.; Porter, M.R.; Phaneuf, R.A.
1991-01-01
Absolute total electron-capture cross-section mesurements are reported for collisions of O 3+ and O 4+ with atomic hydrogen in the energy range 1-1000 eV /amu using merged beams. The data are compared with available coupled-states theoretical calculations. (orig.)
Electron capture by Ne3+ ions from atomic hydrogen
International Nuclear Information System (INIS)
Rejoub, R.; Bannister, M.E.; Havener, C.C.; Savin, D.W.; Verzani, C.J.; Wang, J.G.; Stancil, P.C.
2004-01-01
Using the Oak Ridge National Laboratory ion-atom merged-beam apparatus, absolute total electron-capture cross sections have been measured for collisions of Ne 3+ ions with hydrogen (deuterium) atoms at energies between 0.07 and 826 eV/u. Comparison to previous measurements shows large discrepancies between 50 and 400 eV/u. Previously published molecular-orbital close-coupling (MOCC) calculations were performed over limited energy ranges, but show good agreement with the present measurements. Here MOCC calculations are presented for energies between 0.01 and 1000 eV/u for collisions with both H and D. For energies below ∼1 eV/u, an enhancement in the magnitude of both the experimental and theoretical cross sections is observed which is attributed to the ion-induced dipole attraction between the reactants. Below ∼4 eV/u, the present calculations show a significant target isotope effect
Electron capture by Ne3+ ions from atomic hydrogen
Rejoub, R.; Bannister, M. E.; Havener, C. C.; Savin, D. W.; Verzani, C. J.; Wang, J. G.; Stancil, P. C.
2004-05-01
Using the Oak Ridge National Laboratory ion-atom merged-beam apparatus, absolute total electron-capture cross sections have been measured for collisions of Ne3+ ions with hydrogen (deuterium) atoms at energies between 0.07 and 826 eV/u . Comparison to previous measurements shows large discrepancies between 50 and 400 eV/u . Previously published molecular-orbital close-coupling (MOCC) calculations were performed over limited energy ranges, but show good agreement with the present measurements. Here MOCC calculations are presented for energies between 0.01 and 1000 eV/u for collisions with both H and D. For energies below ˜1 eV/u , an enhancement in the magnitude of both the experimental and theoretical cross sections is observed which is attributed to the ion-induced dipole attraction between the reactants. Below ˜4 eV/u , the present calculations show a significant target isotope effect.
Smit, C.; Brussaard, G.J.H.; de Beer, E.C.M.; Schram, D.C.; Sanden, van de M.C.M.
2004-01-01
The degree of dissociation of hydrogen in a hydrogen plasma has been measured using electron beam induced fluorescence. A 20 kV, 1 mA electron beam excites both the ground state H atom and H2 molecule into atomic hydrogen in an excited state. From the resulting fluorescence the degree of
International Nuclear Information System (INIS)
Colonna, G.; Pietanza, L.D.; D’Ammando, G.
2012-01-01
Graphical abstract: Self-consistent coupling between radiation, state-to-state kinetics, electron kinetics and fluid dynamics. Highlight: ► A CR model of shock-wave in hydrogen plasma has been presented. ► All equations have been coupled self-consistently. ► Non-equilibrium electron and level distributions are obtained. ► The results show non-local effects and non-equilibrium radiation. - Abstract: A collisional-radiative model for hydrogen atom, coupled self-consistently with the Boltzmann equation for free electrons, has been applied to model a shock tube. The kinetic model has been completed considering atom–atom collisions and the vibrational kinetics of the ground state of hydrogen molecules. The atomic level kinetics has been also coupled with a radiative transport equation to determine the effective adsorption and emission coefficients and non-local energy transfer.
ASACUSA: the first beam of anti-hydrogen atoms
International Nuclear Information System (INIS)
2014-01-01
The ASACUSA experiment at CERN has produced for the first time a beam of anti-hydrogen atoms, 80 atoms of anti-hydrogen have been detected at a distance of 2.7 meters away from their production place which is the true achievement of this experiment. The ASACUSA team has developed an innovative device that allows the transfer of the anti-hydrogen atoms in a place where they can be studied in flight, away from the intense magnetic field that was necessary to produce them but affect their spectroscopic properties. Anti-hydrogen atoms are made up of anti-electrons and anti-protons, according to the theory their spectrum must be identical to that of hydrogen atoms and any difference that might be detected by the ASACUSA experiment may shed light on the matter-antimatter asymmetry issue. (A.C.)
Scattering of electrons from argon atoms
International Nuclear Information System (INIS)
Dasgupta, A.; Bhatia, A.K.
1985-01-01
The scattering of electrons from argon atoms is studied by the method of polarized orbitals. The 3p→d perturbed orbital calculated using the Sternheimer approximation gives the polarizability 14.29a 0 3 . The perturbation of the orbitals 1s, 2s, 2p, and 3s is taken into account by renormalizing the 3p→d orbitals to give the experimental value 11.06a 0 3 . Using only the modified orbital in the total wave function, phase shifts for various partial waves have been calculated in the exchange, exchange-adiabatic, and polarized-orbital approximations. They are compared with the results of the previous calculations. The calculated total elastic, differential, and momentum-transfer cross sections are compared with the experimental results. The elastic total cross sections obtained in the polarized-orbital approximation agree very closely with the recently measured cross sections by Jost et al. and Nickel et al. The critical point (the value of k 2 and theta at which the differential cross section is minimum) is at 0.306 eV and 80 0 , in good agreement with the measurements of Weyhreter et al
Time-dependent approach to electron scattering and ionization in the s-wave model
International Nuclear Information System (INIS)
Ihra, W.; Draeger, M.; Handke, G.; Friedrich, H.
1995-01-01
The time-dependent Schroedinger equation is integrated for continuum states of two-electron atoms in the framework of the s-wave model, in which both electrons are restricted to having vanishing individual orbital angular momenta. The method is suitable for studying the time evolution of correlations in the two-electron wave functions and yields probabilities for elastic and inelastic electron scattering and for electron-impact ionization. The spin-averaged probabilities for electron-impact ionization of hydrogen in the s-wave model reproduce the shape of the experimentally observed integrated ionization cross section remarkably well for energies near and above the maximum
Shakhatov, V. A.; Lebedev, Yu. A.
2018-01-01
A review is given of experimental and theoretical data on the cross sections for ionization, excitation, and deexcitation of atomic hydrogen. The set of the cross sections required to calculate the electron energy distribution function and find the level-to-level rate coefficients needed to solve balance equations for the densities of neutral and charged particles in hydrogen plasma is determined.
Schwinger variational principle in charged particle scattering by mesic atoms and atoms
International Nuclear Information System (INIS)
Zubarev, A.L.; Podkopaev, A.P.
1981-01-01
The way for solving the strong channel coupling method equation with the use of the Shcwinger variational method is proposed. The equation obtained is valid for atomic and mesoatomic physics when the account of the large number of closed channels is necessary and virtual transitions in continuum. In this variational method the trial functions are chosen in the form of expansion into eigenfunctions. The region of the equation validity is found. The problems of the e + H and p-dμ scattering are studied. The e + H scattering length turns out to be 1.8 a. u. which is in accordance with other results. The scattering cross section for p-dμ scattering is equal to 5.7x10 -21 cm -2 which also qualitatively is in agreement with results obtained elsewhere. The bound state which is stable relative to the decay into a positron and hydrogen atom is found for the e + H system [ru
Photons emission processes in electron scattering
International Nuclear Information System (INIS)
Soto Vargas, C.W.
1996-01-01
The investigations involving the scattering sections arising in virtual an real photon emission processes of electron and positron scattering by an atomic nucleus, have the need for thorough and complete calculations of the virtual photon spectrum and then introduce the distorted wave formulation, which is mathematically involved an numerically elaborated, but accessible to its use in experimental electron scattering facilities. (author) [es
International Nuclear Information System (INIS)
Massip de Turville, C.M.D.
1982-01-01
Methods are discussed of generating heat in an atomic hydrogen reactor which involve; the production of atomic hydrogen by an electrical discharge, the capture of nascent neutrons from atomic hydrogen in a number of surrounding steel alloy tubes having a high manganese content to produce 56 Mn, the irradiation of atomic hydrogen by the high energy antineutrinos from the beta decay of 56 Mn to yield nascent neutrons, and the removal of the heat generated by the capture of nascent neutrons by 55 Mn and the beta decay of 56 Mn. (U.K.)
Convergent J-matrix calculation of the Poet-Temkin model of electron-hydrogen scattering
International Nuclear Information System (INIS)
Konovalov, D.A.; McCarthy, I.E.
1994-01-01
It is shown that the Poet-Temkin model of electron-hydrogen scattering could be solved to any required accuracy using the J-matrix method. The convergence in the basis size is achieved to an accuracy of better than 2% with the inclusion of 37 basis L 2 functions. Previously observed pseudoresonances in the J-matrix calculation naturally disappear with an increase in basis size. No averaging technique is necessary to smooth the convergent J-matrix results. (Author)
Towards weighing individual atoms by high-angle scattering of electrons
Energy Technology Data Exchange (ETDEWEB)
Argentero, G.; Mangler, C.; Kotakoski, J.; Eder, F.R.; Meyer, J.C., E-mail: Jannik.Meyer@univie.ac.at
2015-04-15
We consider theoretically the energy loss of electrons scattered to high angles when assuming that the primary beam can be limited to a single atom. We discuss the possibility of identifying the isotopes of light elements and of extracting information about phonons in this signal. The energy loss is related to the mass of the much heavier nucleus, and is spread out due to atomic vibrations. Importantly, while the width of the broadening is much larger than the energy separation of isotopes, only the shift in the peak positions must be detected if the beam is limited to a single atom. We conclude that the experimental case will be challenging but is not excluded by the physical principles as far as considered here. Moreover, the initial experiments demonstrate that the separation of gold and carbon based on a signal that is related to their mass, rather than their atomic number. - Highlights: • We explore how energy loss spectroscopy could be used to obtain information about the mass, rather than the charge, of atoms. • The dose and precision that would be needed to distinguish between the two isotopes of carbon, C12 and C13, is estimated. • Signal broadening due to phonons is included in the calculation. • Initial experiments show the separation between gold and carbon based on their mass rather than charge.
Lindquist, Beth A; Takeshita, Tyler Y; Dunning, Thom H
2016-05-05
Ozone (O3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial addition of hydrogen atoms to both the terminal atoms of O3 and SO2 and to the central atom of these species. It is well-known that the terminal atoms of O3 are much more amenable to bond formation than those of SO2. We show that the differences in the electronic structure of the π systems in the parent triatomic species account for the differences in the addition of hydrogen atoms to the terminal atoms of O3 and SO2. Further, we find that the π system in SO2, which is a recoupled pair bond dyad, facilitates the addition of hydrogen atoms to the sulfur atom, resulting in stable HSO2 and H2SO2 species.
Atomic scattering in the presence of a low-frequency laser
International Nuclear Information System (INIS)
Banerji, J.
1982-01-01
In the first four chapters of this thesis previous work on non-resonant potential scattering, resonant potential scattering and non-resonant electron-atom scattering in the presence of a low-frequency laser has been discussed and extended. Chapter 6 deals with the experimental aspects of laser-modified atomic scattering. In chapter 7, the problem of electron-atom ionizing collisions (both resonant and non-resonant) in the presence of a low-frequency laser is discussed. In the next chapter the cut-off Coulomb potential scattering in the presence of a low-frequency laser has been considered. Because of the long range of the Coulomb potential, the result deviates sharply from that obtained for short range potentials unless, of course, the collision energy is very high. Moreover, it has been suggested that the experiments are not reproducible unless the details of the cut-off Coulomb potential are spelled out
Sirjoosingh, Andrew; Hammes-Schiffer, Sharon
2011-03-24
The distinction between proton-coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms is important for the characterization of many chemical and biological processes. PCET and HAT mechanisms can be differentiated in terms of electronically nonadiabatic and adiabatic proton transfer, respectively. In this paper, quantitative diagnostics to evaluate the degree of electron-proton nonadiabaticity are presented. Moreover, the connection between the degree of electron-proton nonadiabaticity and the physical characteristics distinguishing PCET from HAT, namely, the extent of electronic charge redistribution, is clarified. In addition, a rigorous diabatization scheme for transforming the adiabatic electronic states into charge-localized diabatic states for PCET reactions is presented. These diabatic states are constructed to ensure that the first-order nonadiabatic couplings with respect to the one-dimensional transferring hydrogen coordinate vanish exactly. Application of these approaches to the phenoxyl-phenol and benzyl-toluene systems characterizes the former as PCET and the latter as HAT. The diabatic states generated for the phenoxyl-phenol system possess physically meaningful, localized electronic charge distributions that are relatively invariant along the hydrogen coordinate. These diabatic electronic states can be combined with the associated proton vibrational states to generate the reactant and product electron-proton vibronic states that form the basis of nonadiabatic PCET theories. Furthermore, these vibronic states and the corresponding vibronic couplings may be used to calculate rate constants and kinetic isotope effects of PCET reactions.
International Nuclear Information System (INIS)
Kvale, T.J.
1994-01-01
This report describes the progress made on the research objectives during the past three years of the grant. This research project is designed to study various scattering processes which occur in H - collisions with atomic (specifically, noble gas and atomic hydrogen) targets in the intermediate energy region. These processes include: elastic scattering, single- and double-electron detachment, and target excitation/ionization. For the elastic and target inelastic processes where H - is scattered intact, the experimental technique of Ion Energy-Loss Spectroscopy (IELS) will be employed to identify the final target state(s). In most of the above processes, cross sections are unknown both experimentally and theoretically. The measurements will provide total cross sections (TCS) initially, and once the angular positioning apparatus is installed, will provide angular differential cross sections (ADCS)
International Nuclear Information System (INIS)
Rangelov, J.M.
1986-01-01
An electron model is proposed explaining the physical reasons for its nonrelativistic quantum-mechanical behaviour, the origin of its own mechanical and magnetic momentum and field energy. As an example the main electron state in hydrogen atom is obtained
Schmidt, A.; O'Connor, C.; Bernauer, J. C.; Milner, R.
2018-01-01
The OLYMPUS experiment measured the cross-section ratio of positron-proton elastic scattering relative to electron-proton elastic scattering to look for evidence of hard two-photon exchange. To make this measurement, the experiment alternated between electron beam and positron beam running modes, with the relative integrated luminosities of the two running modes providing the crucial normalization. For this reason, OLYMPUS had several redundant luminosity monitoring systems, including a pair of electromagnetic calorimeters positioned downstream from the target to detect symmetric Møller and Bhabha scattering from atomic electrons in the hydrogen gas target. Though this system was designed to monitor the rate of events with single Møller/Bhabha interactions, we found that a more accurate determination of relative luminosity could be made by additionally considering the rate of events with both a Møller/Bhabha interaction and a concurrent elastic ep interaction. This method was improved by small corrections for the variance of the current within bunches in the storage ring and for the probability of three interactions occurring within a bunch. After accounting for systematic effects, we estimate that the method is accurate in determining the relative luminosity to within 0.36%. This precise technique can be employed in future electron-proton and positron-proton scattering experiments to monitor relative luminosity between different running modes.
Compton profiles by inelastic ion-electron scattering
International Nuclear Information System (INIS)
Boeckl, H.; Bell, F.
1983-01-01
It is shown that Compton profiles (CP) can be measured by inelastic ion-electron scattering. Within the impulse approximation the binary-encounter peak (BEP) reflects the CP of the target atom whereas the electron-loss peak (ELP) is given by projectile CP's. Evaluation of experimental data reveals that inelastic ion-electron scattering might be a promising method to supply inelastic electron or photon scattering for the determination of target CP's. The measurement of projectile CP's is unique to ion scattering since one gains knowledge about wave-function effects because of the high excitation degree of fast heavy-ion projectiles
Electronic Conduction through Atomic Chains, Quantum Well and Quantum Wire
International Nuclear Information System (INIS)
Sharma, A. C.
2011-01-01
Charge transport is dynamically and strongly linked with atomic structure, in nanostructures. We report our ab-initio calculations on electronic transport through atomic chains and the model calculations on electron-electron and electron-phonon scattering rates in presence of random impurity potential in a quantum well and in a quantum wire. We computed synthesis and ballistic transport through; (a) C and Si based atomic chains attached to metallic electrodes, (b) armchair (AC), zigzag (ZZ), mixed, rotated-AC and rotated-ZZ geometries of small molecules made of 2S, 6C and 4H atoms attaching to metallic electrodes, and (c) carbon atomic chain attached to graphene electrodes. Computed results show that synthesis of various atomic chains are practically possible and their transmission coefficients are nonzero for a wide energy range. The ab-initio calculations on electronic transport have been performed with the use of Landauer-type scattering formalism formulated in terms of Grben's functions in combination with ground-state DFT. The electron-electron and electron-phonon scattering rates have been calculated as function of excitation energy both at zero and finite temperatures for disordered 2D and 1D systems. Our model calculations suggest that electron scattering rates in a disordered system are mainly governed by effective dimensionality of a system, carrier concentration and dynamical screening effects.
Pressure shifts and electron scattering in atomic and molecular gases
International Nuclear Information System (INIS)
Rupnik, K.; McGlynn, S.P.; Asaf, U.
1994-01-01
In this work, the authors focus on one aspect of Rydberg electron scattering, namely number density effects in molecular gases. The recent study of Rydberg states of CH 3 I and C 6 H 6 perturbed by H 2 is the first attempt to investigate number density effects of a molecular perturber on Rydberg electrons. Highly excited Rydberg states, because of their ''large orbital'' nature, are very sensitive to the surrounding medium. Photoabsorption or photoionization spectra of CH 3 I have also been measured as a function of perturber pressure in 11 different binary gas mixtures consisting of CH 3 I and each one of eleven different gaseous perturbers. Five of the perturbers were rare gases (He, Ne, Ar, Kr, Xe) and six were non-dipolar molecules (H 2 , CH 4 , N 2 , C 2 H 6 , C 3 H 8 ). The goal of this work is to underline similarities and differences between atomic and molecular perturbers. The authors first list some results of the molecular study
Electron excitation of alkali atoms
International Nuclear Information System (INIS)
Ormonde, S.
1979-02-01
The development and testing of a synthesized close-coupling effective model potential ten-channel electron-atom scattering code and some preliminary calculations of resonances in cross sections for the excitation of excited states of potassium by low energy electrons are described. The main results obtained are: identification of 1 S and 1 D structures in excitation cross sections below the 5 2 S threshold of neutral potassium; indications of additional structures - 1 P and 1 D between the 5 2 S and 5 2 D thresholds; and a suggested explanation of anomalously high interstate-electron impact excitation cross sections inferred from experiments on potassium-seeded plasmas. The effective potential model imbedded in the code can be used to simulate any atomic system that can be approximated by a single bound electron outside an ionic core. All that is needed is a set of effective potential parameters--experimental or theoretical. With minor modifications the code could be adapted to calculations of electron scattering by two-electron systems
Comparison of positronium, positron and electron collisions with hydrogen at low velocities
International Nuclear Information System (INIS)
Reeth, P Van; Humberston, J W; Woods, Denton; Ward, S J
2016-01-01
Recent experimental findings indicate that at equal velocity electron and ortho-positronium scattering cross sections are similar over a wide range of velocities and targets where both elastic and inelastic processes can take place. We present a comparative study of positronium, positron and electron elastic scattering from atomic hydrogen in order to investigate if a similar behaviour occurs for this target at low velocities where inelastic channels are closed. We calculate elastic cross sections for the three projectiles using Kohn-type variational methods which allows us to make a detailed study of the differences and similarities. We find a qualitative similarity in the spin-weighted elastic integrated cross sections for positronium and electron scattering and a good agreement between the singlet integrated cross sections. However, this agreement does extend to the low velocity region and where the agreement is found in the integrated cross sections we show that it is not present in the individual partial waves cross sections. Interestingly, given the agreement we find in the singlet integrated cross section for electron and positronium scattering, when comparing the overall shapes of the corresponding singlet differential cross sections we find different angular and velocity dependencies. (paper)
Analytical Absorption Cross-Section for Photon by a Hydrogen 2s Atom
International Nuclear Information System (INIS)
Ndinya, Boniface Otieno; Okeyo, Stephen Onyango
2011-01-01
We calculate the absorption cross-section for photon by a hydrogen 2s atom using the quantum-classical approximation for the total photo cross-section of many electron atoms. With the application of the first-order term of the Baker-Hausdorf expansion, the absorption cross-section for the hydrogen 2s atom decreases to a minimum, the Cooper pair minimum, at low photon energy. Such a minimum is absent in the exact absorption cross-section for photon by a hydrogen 2s atom. We have extended the calculation for the absorption cross-section of the hydrogen 2s atom using the quantum-classical approximation for the total photo cross-section of many electron to include the second-order term of the Baker-Hausdorf expansion and observed a great reduction in the dip associated with the Cooper pair minimum at the zero crossing. (atomic and molecular physics)
Heavy particle scattering by atomic and nuclear systems
International Nuclear Information System (INIS)
Lazauskas, R.
2003-10-01
In this thesis quantum mechanical non-relativistic few-body problem is discussed. Basing on fundamentals ideas from Faddeev and Yakubovski three and four body equations are formulated and solved for fermionic atomic and nuclear systems. Former equations are modified to include long range interactions. Original results for nuclear and molecular physics were obtained: -) positively charged particle scattering on hydrogen atoms was considered; predictions for π + → H, μ + → H and p + → H scattering lengths were given. Existence of an unknown, very weakly bound H + 2 bound state was predicted. -) Motivated by the possible observation of bound four neutron structure at GANIL we have studied compatibility of such an existence within the current nuclear interaction models. -) 4 nucleon scattering at low energies was investigated. Results for n → 3 H, p → 3 H and p → 3 He systems were compared with the experimental data. Validity of realistic nucleon-nucleon interaction models is questioned. (author)
Correlation effects in electron-atom collisions
International Nuclear Information System (INIS)
Water, W. van de.
1981-01-01
This thesis deals with correlation effects occurring in the outer region of configuration space after an ionising collision. The motion of both escaping electrons in the external region is then fully determined by the long-range Coulomb forces. Firstly the threshold ionisation of hydrogen-like targets is studied. In that case two slow electrons attempt to escape from the Coulomb attraction of the residual ion. Secondly ionising collisions, with the formation of an autoionising state as an intermediate step, are considered. Such an autoionising state is in fact a quasi bound state of the neutral atom which lies imbedded in the ionisation continuum. The state decays after a certain lifetime by emission of an electron. Of all states to be formed in the reaction region only the autoionising state(s) under consideration is then relevant for this type of ionisation process. The energy positions of autoionising states usually are such that the electron to be ionised is ejected with a rather large velocity. The correlation in the outer region of configuration space then consists of the interaction of a fast ejected electron and, in case of threshold excitation of the autoionising state, a slow scattered electron. (Auth.)
Integrated cross sections for the ionisation of atomic hydrogen by electron impact
International Nuclear Information System (INIS)
Konovalov, D.A.; McCarthy, I.E.
1992-05-01
Distorted-wave Born approximation (DWBA) calculations are reported for singly-differential and total cross sections for the electron impact ionisation for atomic hydrogen at 25, 40, 60, 100, 150 and 250 eV. The theory is compared with available experiments. At all the energies except 25 eV the theory predicts a lower singly-differential cross section for the low-energy side of the secondary-electron energies (<5 eV), compared to the only available absolute measurements of Shyn (1992). The DWBA calculation is in good agreement with the experiment at 25 eV but only if e-e post-collision interaction is included in the theory in some way. 23 refs., 2 figs
International Nuclear Information System (INIS)
Yuan, J.; Zhang, Z.
1993-01-01
Spin polarizations (SP's) of elastic electron scattering from alkaline-earth-metal atoms in Ramsauer-Townsend (RT) and low-lying shape resonance (SR) regions are calculated using a relativistic method. The detailed SP distributions both with scattering angle and with electron energy are presented via the energy- and angle-dependent surfaces of SP parameters. It is shown that the SP effects of the collisions of electrons with Ca, Sr, and Ba atoms in the RT region are significant in a considerable area on the energy-angle plane and that the spin-orbit interaction is well increased around the low-lying p-wave SR states of Be and Mg and the d-wave SR states of Ca, Sr, and Ba
Stable atomic hydrogen: Polarized atomic beam source
International Nuclear Information System (INIS)
Niinikoski, T.O.; Penttilae, S.; Rieubland, J.M.; Rijllart, A.
1984-01-01
We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)
The investigation of the elastic photon scattering cross sections by copper atoms and ions
International Nuclear Information System (INIS)
Kuplyauskene, A.B.
1976-01-01
The differential cross sections of coherent scattering of photons on a copper atom and ions Cu + and Cu 2+ and also on ions Zn + and Ga 2+ in their ground states have been studied theoretically. The energy of an incident photon has varied in the range from 0.5 keV to 200 keV, and the scattering cross sections are given for angles of 30 deg, 60 deg, 90 deg, 120 deg, 150 deg. The calculations are performed in the formfactor approximation with the use of generalized hydrogen-like analytical radial orbitals. To clarify the contribution from individual shells the cross sections of photon scattering on individual electron of shells are calculated. It follows from the calculations that when the energies of the incident photon are less than 4 keV, the main contribution into the differential cross section is made by external electrons. Then, alongside with the increase of the energy, the contribution of the electrons decreases, and the inner shells begin to play a more important role. Therefore the photon cross sections for the energies greater than 50 keV practically coincide for atoms and ions of copper. The general regularities of the cross section variation accompanying the increase of the photon energy are similar for all the elements under study. The angular dependences of cross sections are such that they decrease first and after reaching the minimum at angles of 90 deg - 120 deg increase again
International Nuclear Information System (INIS)
Rupnik, K.; Asaf, U.; McGlynn, S.P.
1990-01-01
A linear correlation exists between the electron scattering length, as measured by a pressure shift method, and the polarizabilities for He, Ne, Ar, Kr, and Xe gases. The correlative algorithm has excellent predictive capability for the electron scattering lengths of mixtures of rare gases, simple molecular gases such as H 2 and N 2 and even complex molecular entities such as methane, CH 4
The electron-furfural scattering dynamics for 63 energetically open electronic states
da Costa, Romarly F.; do N. Varella, Márcio T.; Bettega, Márcio H. F.; Neves, Rafael F. C.; Lopes, Maria Cristina A.; Blanco, Francisco; García, Gustavo; Jones, Darryl B.; Brunger, Michael J.; Lima, Marco A. P.
2016-03-01
We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at either the static-exchange (Nopen ch-SE) or the static-exchange-plus-polarisation (Nopen ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.
Formation of ground and excited hydrogen atoms in proton ...
Indian Academy of Sciences (India)
2016-10-17
Oct 17, 2016 ... DOI 10.1007/s12043-016-1282-y. Formation of ground and excited hydrogen atoms in proton–potassium inelastic scattering. S A ELKILANY1,2. 1Department of Mathematics, Faculty of Science, University of Dammam, Dammam, Kingdom of Saudi Arabia. 2Department of Mathematics, Faculty of Science, ...
Elastic scattering of low energy electrons by hydrogen molecule
International Nuclear Information System (INIS)
Freitas, L.C.G.; Mu-Tao, L.; Botelho, L.F.
1987-01-01
The coherent version of the Renormalized Multiple-Centre Potential Model (RMPM) has been extended to treat the elastic scattering of low energy electrons by H2 molecule. The intramolecular Multiple Scattering (MS) effect has also been included. The comparison against the experimental data shows that the inclusion of the MS improves significantly with experiment. The extension of the present method to study electron-polyatomic molecule interaction is also discussed. (author) [pt
Analytical evaluation of atomic form factors: Application to Rayleigh scattering
Energy Technology Data Exchange (ETDEWEB)
Safari, L., E-mail: laleh.safari@ist.ac.at [IST Austria (Institute of Science and Technology Austria), Am Campus 1, 3400 Klosterneuburg (Austria); Department of Physics, University of Oulu, Box 3000, FI-90014 Oulu (Finland); Santos, J. P. [Laboratório de Instrumentação, Engenharia Biomédica e Física da Radiação (LIBPhys-UNL), Departamento de Física, Faculdade de Ciências e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Amaro, P. [Laboratório de Instrumentação, Engenharia Biomédica e Física da Radiação (LIBPhys-UNL), Departamento de Física, Faculdade de Ciências e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Physikalisches Institut, Universität Heidelberg, D-69120 Heidelberg (Germany); Jänkälä, K. [Department of Physics, University of Oulu, Box 3000, FI-90014 Oulu (Finland); Fratini, F. [Department of Physics, University of Oulu, Box 3000, FI-90014 Oulu (Finland); Institute of Atomic and Subatomic Physics, TU Wien, Stadionallee 2, 1020 Wien (Austria); Departamento de Física, Instituto de Ciências Exatas, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, MG (Brazil)
2015-05-15
Atomic form factors are widely used for the characterization of targets and specimens, from crystallography to biology. By using recent mathematical results, here we derive an analytical expression for the atomic form factor within the independent particle model constructed from nonrelativistic screened hydrogenic wave functions. The range of validity of this analytical expression is checked by comparing the analytically obtained form factors with the ones obtained within the Hartee-Fock method. As an example, we apply our analytical expression for the atomic form factor to evaluate the differential cross section for Rayleigh scattering off neutral atoms.
Energy Technology Data Exchange (ETDEWEB)
Beyer, Axel; Kolachevsky, Nikolai; Alnis, Janis; Yost, Dylan C.; Matveev, Arthur; Parthey, Christian G.; Pohl, Randolf; Udem, Thomas [Max-Planck-Institut fuer Quantenoptik, 85748 Garching (Germany); Khabarova, Ksenia [FSUE ' VNIIFTRI' , 141570 Moscow (Russian Federation); Haensch, Theodor W. [Max-Planck-Institut fuer Quantenoptik, 85748 Garching (Germany); Ludwig-Maximilians-Universitaet, 80799 Muenchen (Germany)
2013-07-01
The 'proton size puzzle', i.e. the discrepancy between the values for the proton r.m.s. charge radius deduced from precision spectroscopy of atomic hydrogen and electron-proton-scattering on one side and the value deduced from muonic hydrogen spectroscopy on the other side, has been persisting for more than two years now. Although huge efforts have been put into trying to resolve this discrepancy from experimental and theoretical side, no convincing argument could be found so far. In this talk, we report on a unique precision spectroscopy experiment on atomic hydrogen, which is aiming to bring some light to the hydrogen part of the puzzle: In contrast to any previous high resolution experiment probing a transition frequency between the meta-stable 2S state and a higher lying nL state (n=3,4,6,8,12, L=S,P,D), our measurement of the 2S-4P{sub 1/2} transition frequency is the first experiment being performed on a cold thermal beam of hydrogen atoms optically excited to the 2S state. We will discuss how this helps to efficiently suppresses leading systematic effects of previous measurements and present the preliminary results we obtained so far.
International Nuclear Information System (INIS)
Hayashi, Makoto
2004-02-01
Bibliographies of original and review reports of experiments or theories of electron and photon cross sections and also electron swarm data are presented for atomic or molecular species with specified targets. These works covered 17 atoms and 51 molecules. The present bibliography is only for hydrogen molecules (H 2 , HD, HT, D 2 , DT, T 2 ). About 2200 papers were compiled. A comprehensive author index is included. The bibliography covers the period 1901 through 2000 for H 2 . Finally, author's comments for H 2 electron collision cross sections are given. (author)
Precise measurement in elastic electron scattering: HAPPEX and E-158 experiments
International Nuclear Information System (INIS)
Vacheret, A.
2004-12-01
Parity Violation asymmetry measurements in elastic electron scattering are in one hand an interesting way of retrieving new informations about the sea quarks of the nucleon and in the other hand a powerful test of the Standard Model electroweak sector at low energy. This thesis describes the HAPPEX experiment at JLab and the E-158 experiment at SLAC (USA) which measure de parity violation asymmetries in elastic scattering of polarized electron on nuclei like Hydrogen or Helium and on atomic electrons. With the measurements on hadronic targets one can extract the strange quarks contribution to the charge and current density of the nucleon. With the electron-electron scattering one can test the standard model at the loop level and far from the Z pole by extracting sin 2 θ W . In this thesis we describe the formalism associated with the electroweak probe. We present in detail the experimental methods used to make such precise measurements of parity violation asymmetry. Then, we describe the experimental set-up of each experiment and in particular the electron detector and the feedback loop on the beam current for the HAPPEX experiment and the analysis of E-158 run III with a dedicated systematic study on the beam sub-pulse fluctuations. We present the preliminary results for each experiment with a comparison with the other existing results and the future experiments. (author)
Electron-atom scattering at intermediate energies
International Nuclear Information System (INIS)
Kingston, A.E.; Walters, H.R.J.
1982-01-01
The problems of intermediate energy scattering are approached from the low and high energy ends. At low intermediate energies difficulties associated with the use of pseudostates and correlation terms are discussed, special consideration being given to nonphysical pseudoresonances. Perturbation methods appropriate to high intermediate energies are described and attempts to extend these high energy approximations down to low intermediate energies are studied. It is shown how the importance of electron exchange effects develops with decreasing energy. The problem of assessing the 'effective completeness' of pseudostate sets at intermediate energies is mentioned and an instructive analysis of a 2p pseudostate approximation to elastic e - -H scattering is given. It is suggested that at low energies the Pauli Exclusion Principle can act to hide short range defects in pseudostate approximations. (author)
Photoionization of Rydberg hydrogen atom in a magnetic field
International Nuclear Information System (INIS)
Wang, Dehua; Cheng, Shaohao; Chen, Zhaohang
2015-01-01
Highlights: • The ionization of Rydberg hydrogen atom in a magnetic field has been studied. • Oscillatory structures appear in the electron probability density distributions. • This study can guide the experimental research on the photoionization microscopy. - Abstract: The ionization of Rydberg hydrogen atom in a magnetic field has been studied on the basis of a semiclassical analysis of photoionization microscopy. The photoionization microscopy interference patterns of the photoelectron probability density distribution on a given detector plane are calculated at different scaled energies. We find that due to the interference effect of different types of electron trajectories arrived at a given point on the detector plane, oscillatory structures appear in the electron probability density distributions. The oscillatory structure of the interference pattern, which contains the spatial component of the electronic wave function, evolves sensitively on the scaled energy, through which we gain a deep understanding on the probability density distribution of the electron wave function. This study provides some reference values for the future experiment research on the photoionization microscopy of the Rydberg atom in the presence of magnetic field
International Nuclear Information System (INIS)
Trajmar, S.; Kanik, I.; LeClair, L.R.; Khakoo, M.A.; Bray, I.; Fursa, D.; Csanak, G.
1998-01-01
We describe some of our results from a joint experimental and theoretical program concerning elastic electron scattering by 138 Ba(...6s6p 1 P 1 ) atoms. From the experimental results, we derived various scattering parameters and magnetic sublevel specific differential elastic scattering cross sections at impact energy (E 0 ) of 20.0 eV and at scattering angles (θ) of 10deg, 15deg, and 20deg. The same parameters and cross sections were calculated by the convergent close coupling (CCC) approximation and compared to the experimental results. An excellent agreement, found for the two sets of data, gave us confidence in the CCC method and allowed us to extend the angular and energy ranges for the purpose of generating integral elastic scattering cross sections needed for the deduction of the alignment creation cross sections. (J.P.N.)
Ben-Asher, Anael; Moiseyev, Nimrod
2017-05-01
The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν =0 →ν ≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H2- in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H2- is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H2- with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.
A polarized hydrogen/deuterium atomic beam source for internal target experiments
International Nuclear Information System (INIS)
Szczerba, D.; Buuren, L.D. van; Brand, J.F.J. van den; Bulten, H.J.; Ferro-Luzzi, M.; Klous, S.; Kolster, H.; Lang, J.; Mul, F.; Poolman, H.R.; Simani, M.C.
2000-01-01
A high-brightness hydrogen/deuterium atomic beam source is presented. The apparatus, previously used in electron scattering experiments with tensor-polarized deuterium (Ferro-Luzzi et al., Phys. Rev. Lett. 77 (1996) 2630; van den Brand et al., Phys. Rev. Lett. 78 (1997) 1235; Zhou et al., Phys. Rev. Lett. 82 (1998) 687; Bouwhuis et al., Phys. Rev. Lett. 82 (1999) 3755), was configured as a source for internal target experiments to measure single- and double-polarization observables, with either polarized hydrogen or vector/tensor polarized deuterium. The atomic beam intensity was enhanced by a factor of ∼2.5 by optimizing the Stern-Gerlach focusing system using high tip-field (∼1.5 T) rare-earth permanent magnets, and by increasing the pumping speed in the beam-formation chamber. Fluxes of (5.9±0.2)x10 16 1 H/s were measured in a diameter 12 mmx122 mm compression tube with its entrance at a distance of 27 cm from the last focusing element. The total output flux amounted to (7.6±0.2)x10 16 1 H/s
Mechanism of calcium oxide excitation by atom hydrogen
International Nuclear Information System (INIS)
Kharlamov, V.F.
1991-01-01
Heterogeneous recombination of hydrogen atoms on the surface of calcium oxide proceeds according to the Langmuir-Hinshelwood mechanism with participation of atoms in two different states, belonging to adsorption centres of the same type. CaO excitation is broughty about by vibration-electron transitions during associative desorption of H 2 molecules
Electron scattering on metal clusters and fullerenes
International Nuclear Information System (INIS)
Solov'yov, A.V.
2001-01-01
This paper gives a survey of physical phenomena manifesting themselves in electron scattering on atomic clusters. The main emphasis is made on electron scattering on fullerenes and metal clusters, however some results are applicable to other types of clusters as well. This work is addressed to theoretical aspects of electron-cluster scattering, however some experimental results are also discussed. It is demonstrated that the electron diffraction plays important role in the formation of both elastic and inelastic electron scattering cross sections. It is elucidated the essential role of the multipole surface and volume plasmon excitations in the formation of electron energy loss spectra on clusters (differential and total, above and below ionization potential) as well as the total inelastic scattering cross sections. Particular attention is paid to the elucidation of the role of the polarization interaction in low energy electron-cluster collisions. This problem is considered for electron attachment to metallic clusters and the plasmon enhanced photon emission. Finally, mechanisms of electron excitation widths formation and relaxation of electron excitations in metal clusters and fullerenes are discussed. (authors)
A phenomenological π-p scattering length from pionic hydrogen
International Nuclear Information System (INIS)
Ericson, T.E.O.; Loiseau, B.; Wycech, S.
2004-01-01
We derive a closed, model independent, expression for the electromagnetic correction factor to a phenomenological hadronic scattering length a h extracted from a hydrogenic atom. It is obtained in a non-relativistic approach and in the limit of a short ranged hadronic interaction to terms of order α 2 logα using an extended charge distribution. A hadronic πN scattering length a h π - p =0.0870(5)m π -1 is deduced leading to a πNN coupling constant from the GMO relation g c 2 /(4π)=14.04(17)
Alloying effect on the electronic structures of hydrogen storage compounds
Energy Technology Data Exchange (ETDEWEB)
Yukawa, H.; Moringa, M.; Takahashi, Y. [Nagoya Univ. (Japan). Dept. of Mater. Sci. and Eng.
1997-05-20
The electronic structures of hydrogenated LaNi{sub 5} containing various 3d transition elements were investigated by the DV-X{alpha} molecular orbital method. The hydrogen atom was found to form a strong chemical bond with the Ni rather than the La atoms. The alloying modified the chemical bond strengths between atoms in a small metal octahedron containing a hydrogen atom at the center, resulting in the change in the hydrogen absorption and desorption characteristics of LaNi{sub 5} with alloying. (orig.) 7 refs.
International Nuclear Information System (INIS)
Sastry, M.D.
2013-01-01
This contribution reviews developments in the atomic spectroscopy subsequent to Bohr's model. This follows a brief description of Bohr's model of hydrogen atom that accounts for sharp line spectra of hydrogen atom. The developments include the effects of electron and nuclear spins, spectroscopy of multi electron atom which involve electron-electron repulsion and different angular momentum coupling schemes. More recently, Bohr's atom model has found application to processes at nano dimensions of semiconducting materials. It has now become possible to create a hydrogen-like atom, an exciton, with its size comparable or even more than that of the particle it self. This brings in extra quantization and has profound effects on the motion of the particles involved viz electron and hole. (author)
Electron-impact ionization of atomic hydrogen
International Nuclear Information System (INIS)
Baertschy, Mark D.
2000-01-01
Since the invention of quantum mechanics, even the simplest example of collisional breakup in a system of charged particles, e - + H -> H + + e - + e - , has stood as one of the last unsolved fundamental problems in atomic physics. A complete solution requires calculating the energies and directions for a final state in which three charged particles are moving apart. Advances in the formal description of three-body breakup have yet to lead to a viable computational method. Traditional approaches, based on two-body formalisms, have been unable to produce differential cross sections for the three-body final state. Now, by using a mathematical transformation of the Schrodinger equation that makes the final state tractable, a complete solution has finally been achieved, Under this transformation, the scattering wave function can be calculated without imposing explicit scattering boundary conditions. This approach has produced the first triple differential cross sections that agree on an absolute scale with experiment as well as the first ab initio calculations of the single differential cross section
Electron-impact ionization of atomic hydrogen
Energy Technology Data Exchange (ETDEWEB)
Baertschy, Mark D. [Univ. of California, Davis, CA (United States)
2000-02-01
Since the invention of quantum mechanics, even the simplest example of collisional breakup in a system of charged particles, e^{-} + H → H^{+} + e^{-} + e^{+}, has stood as one of the last unsolved fundamental problems in atomic physics. A complete solution requires calculating the energies and directions for a final state in which three charged particles are moving apart. Advances in the formal description of three-body breakup have yet to lead to a viable computational method. Traditional approaches, based on two-body formalisms, have been unable to produce differential cross sections for the three-body final state. Now, by using a mathematical transformation of the Schrodinger equation that makes the final state tractable, a complete solution has finally been achieved, Under this transformation, the scattering wave function can be calculated without imposing explicit scattering boundary conditions. This approach has produced the first triple differential cross sections that agree on an absolute scale with experiment as well as the first ab initio calculations of the single differential cross section.
Very low-energy hydrogen-antihydrogen scattering
International Nuclear Information System (INIS)
Armour, E.A.G.; Chamberlain, C.W.
2003-01-01
In view of current interest in the trapping of antihydrogen (H-bar) atoms at very low temperatures, we have carried out a calculation of s-wave hydrogen-antihydrogen scattering at very low energies, using the Kohn variational method, taking into account rearrangement scattering into the three channels that contain positronium in its ground state and lie closest to threshold. We find that our values for the elastic cross section are in good agreement with the values obtained by Jonsell et al. [2001 Phys. Rev. A 64 052712] using a distorted wave approximation. However, our values for the total rearrangement cross section are much larger than their values and we predict that cooling of H-bar by cold H would be considerably less efficient than was found to be the case by Jonsell et al.. (author)
Spin entanglement in elastic electron scattering from lithium atoms
Bartschat, K.; Santos, S. Fonseca dos
2017-04-01
In two recent papers [Blum and Lohmann, Phys. Rev. Lett. 116, 033201 (2016), 10.1103/PhysRevLett.116.033201; Lohmann et al., Phys. Rev. A 94, 032331 (2016), 10.1103/PhysRevA.94.032331], the possibility of continuously varying the degree of entanglement between an elastically scattered electron and the valence electron of an alkali-metal target was discussed. To estimate how well such a scheme may work in practice, we present results for elastic electron scattering from lithium in the energy regime of 1 -5 eV and the full range of scattering angles 0∘-180∘ . The most promising regime for Bell correlations in this particular collision system are energies between about 1.5 and 3.0 eV, in an angular range around 110∘±10∘ . In addition to the relative exchange asymmetry parameter, we present the differential cross section that is important when estimating the count rate and hence the feasibility of experiments using this system.
Hydrogen atoms can be located accurately and precisely by x-ray crystallography.
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.
Continuum multiple-scattering approach to electron-molecule scattering and molecular photoionization
International Nuclear Information System (INIS)
Dehmer, J.L.; Dill, D.
1979-01-01
The multiple-scattering approach to the electronic continuum of molecules is described. The continuum multiple-scattering model (CMSM) was developed as a survey tool and, as such was required to satisfy two requirements. First, it had to have a very broad scope, which means (i) molecules of arbitrary geometry and complexity containing any atom in the periodic system, (ii) continuum electron energies from 0-1000 eV, and (iii) capability to treat a large range of processes involving both photoionization and electron scattering. Second, the structure of the theory was required to lend itself to transparent, physical interpretation of major spectral features such as shape resonances. A comprehensive theoretical framework for the continuum multiple scattering method is presented, as well as its applications to electron-molecule scattering and molecular photoionization. Highlights of recent applications in these two areas are reviewed. The major impact of the resulting studies over the last few years has been to establish the importance of shape resonances in electron collisions and photoionization of practically all (non-hydride) molecules
A new theoretical model for scattering of electrons by molecules. 1
International Nuclear Information System (INIS)
Peixoto, E.M.A.; Mu-tao, L.; Nogueira, J.C.
1975-01-01
A new theoretical model for electron-molecule scattering is suggested. The e-H 2 scattering is studied and the superiority of the new model over the commonly used Independent Atom Model (IAM) is demonstrated. Comparing theoretical and experimental data for 40keV electrons scattered by H 2 utilizing the new model, its validity is proved, while Partial Wave and First Born calculations, employing the Independent Atom Model, strongly deviated from the experiment [pt
Resonant x-ray Raman scattering from atoms and molecules
International Nuclear Information System (INIS)
Cowan, P.L.
1992-01-01
Inelastic x-ray scattering and elastic x-ray scattering are fundamentally related processes. When the x-ray photon energy is near the ionization threshold for an inner shell, the inelastic channel is dominated by resonant x-ray Raman scattering. Studies of this emission not only illuminate the resonant scattering process in general, they also point to new opportunities for spectral studies of electronic structure using x-rays. Atoms in the form of a free gas provide an ideal target for testing the current theoretical understanding of resonant x-ray Raman scattering. In addition, x-ray scattering from molecular gases demonstrates the effect of bonding symmetry on the polarization and angular distribution of the scattered x-rays. Comparisons of experimental data with theory demonstrate both the successes and limitations of simple, single-electron interpretations of the scattering process
The electron-furfural scattering dynamics for 63 energetically open electronic states
International Nuclear Information System (INIS)
Costa, Romarly F. da; Varella, Márcio T. do N; Bettega, Márcio H. F.; Neves, Rafael F. C.; Lopes, Maria Cristina A.; Blanco, Francisco; García, Gustavo; Jones, Darryl B.
2016-01-01
We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C 5 H 4 O 2 ). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N open ) at either the static-exchange (N open ch-SE) or the static-exchange-plus-polarisation (N open ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.
The electron-furfural scattering dynamics for 63 energetically open electronic states
Energy Technology Data Exchange (ETDEWEB)
Costa, Romarly F. da [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 (Brazil); Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580 (Brazil); Varella, Márcio T. do N [Instituto de Física, Universidade de São Paulo, CP 66318, São Paulo, São Paulo 05315-970 (Brazil); Bettega, Márcio H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, Curitiba, Paraná 81531-990 (Brazil); Neves, Rafael F. C. [Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG 36036-900 (Brazil); Lopes, Maria Cristina A. [Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG 36036-900 (Brazil); Blanco, Francisco [Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, Madrid E-28040 (Spain); García, Gustavo [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); Jones, Darryl B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); and others
2016-03-28
We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C{sub 5}H{sub 4}O{sub 2}). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N{sub open}) at either the static-exchange (N{sub open} ch-SE) or the static-exchange-plus-polarisation (N{sub open} ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.
The optical model in atomic physics
International Nuclear Information System (INIS)
McCarthy, I.E.
1978-01-01
The optical model for electron scattering on atoms has quite a short history in comparison with nuclear physics. The main reason for this is that there were insufficient data. Angular distribution for elastic and some inelastic scattering have now been measured for the atoms which exist in gaseous form at reasonable temperatures, inert gases, hydrogen, alkalies and mercury being the main ones out in. The author shows that the optical model makes sense in atomic physics by considering its theory and recent history. (orig./AH) [de
International Nuclear Information System (INIS)
Batty, C.J.
1989-07-01
Experimental studies of antiprotonic-hydrogen atoms have recently made great progress following the commissioning of the low energy antiproton facility (LEAR) at CERN in 1983. At the same time our understanding of the atomic cascade has increased considerably through measurements of the X-ray spectra. The life history of the p-bar-p atom is considered in some detail, from the initial capture of the antiproton when stopping in hydrogen, through the atomic cascade with the emission of X-rays, to the final antiproton annihilation and production of mesons. The experiments carried out at LEAR are described and the results compared with atomic cascade calculations and predictions of strong interaction effects. (author)
International Nuclear Information System (INIS)
Jetzke, S.; Faisal, F.H.M.
1992-01-01
Investigating the relation between the asymptotic condition and the dynamic Coulomb correlation for single and multiple ionization we discuss a complete set of spatially separable N-electrons final-state wavefunctions, satisfying multiple ionization boundary conditions. We apply these results to electron and positron impact ionization of atomic hydrogen in the energy range 54.4 and 250 eV on the basis of a parameter-free model formulated within the scope of the multiple scattering approach. A comparison between our results and available experimental data and alternative theoretical calculations are made and discussed. (Author)
Interactions of atomic hydrogen with amorphous SiO2
Yue, Yunliang; Wang, Jianwei; Zhang, Yuqi; Song, Yu; Zuo, Xu
2018-03-01
Dozens of models are investigated by the first-principles calculations to simulate the interactions of an atomic hydrogen with a defect-free random network of amorphous SiO2 (a-SiO2) and oxygen vacancies. A wide variety of stable configurations are discovered due to the disorder of a-SiO2, and their structures, charges, magnetic moments, spin densities, and density of states are calculated. The atomic hydrogen interacts with the defect-free a-SiO2 in positively or negatively charged state, and produces the structures absent in crystalline SiO2. It passivates the neutral oxygen vacancies and generates two neutral hydrogenated E‧ centers with different Si dangling bond projections. Electron spin resonance parameters, including Fermi contacts, and g-tensors, are calculated for these centers. The atomic hydrogen interacts with the positive oxygen vacancies in dimer configuration, and generate four different positive hydrogenated defects, two of which are puckered like the Eγ‧ centers. This research helps to understand the interactions between an atomic hydrogen, and defect-free a-SiO2 and oxygen vacancies, which may generate the hydrogen-complexed defects that play a key role in the degeneration of silicon/silica-based microelectronic devices.
Shannon entropy: A study of confined hydrogenic-like atoms
Nascimento, Wallas S.; Prudente, Frederico V.
2018-01-01
The Shannon entropy in the atomic, molecular and chemical physics context is presented by using as test cases the hydrogenic-like atoms Hc, Hec+ and Lic2 + confined by an impenetrable spherical box. Novel expressions for entropic uncertainty relation and Shannon entropies Sr and Sp are proposed to ensure their physical dimensionless characteristic. The electronic ground state energy and the quantities Sr,Sp and St are calculated for the hydrogenic-like atoms to different confinement radii by using a variational method. The global behavior of these quantities and different conjectures are analyzed. The results are compared, when available, with those previously published.
International Nuclear Information System (INIS)
Jiang, Zhuoling; Wang, Hao; Sanvito, Stefano; Hou, Shimin
2015-01-01
Inelastic electron tunneling spectroscopy (IETS) of a single hydrogen atom on the Cu(100) surface in a scanning tunneling microscopy (STM) configuration has been investigated by employing the non-equilibrium Green’s function formalism combined with density functional theory. The electron-vibration interaction is treated at the level of lowest order expansion. Our calculations show that the single peak observed in the previous STM-IETS experiments is dominated by the perpendicular mode of the adsorbed H atom, while the parallel one only makes a negligible contribution even when the STM tip is laterally displaced from the top position of the H atom. This propensity of the IETS is deeply rooted in the symmetry of the vibrational modes and the characteristics of the conduction channel of the Cu-H-Cu tunneling junction, which is mainly composed of the 4s and 4p 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
International Nuclear Information System (INIS)
Carvalho, I.L. de.
1985-01-01
Two distinct problems have been studied using simplifield Born's Amplitude Analitical Expressions. The first problem deals with the dispersion energy between the constituent members of the systems He - Ne, - He and H 2 - H 2 . In the second problem second order Born Aproximation has been used for the Electron - Atom Inelastic Scattering for the transitions 1 1 S → 2 1 S and 1 1 S → 2 1 P of helium atom and 1 S → 1 s 2 ([3s' {1/2} sup(o) 1; M sub(j)>) of neon atom (in the case of neon we have used the coupling scheme proposed by Cowan and Andrew). The results obtained by us have been compared with the theoretical and experimental results available in the literature. (author) [pt
Energy Technology Data Exchange (ETDEWEB)
Wielunski, L.S. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Lindfield, NSW (Australia). Div. of Applied Physics
1996-12-31
The sensitivity of hydrogen elastic recoil detection ( ERD ) is usually limited by the low energy background in the ERD spectrum. A number of 4.5 MeV He{sup ++} hydrogen ERD spectra from different hydrogen implanted samples are compared. The samples are chosen with different atomic numbers from low Z (carbon) to high Z (tungsten carbide) to observe the effects of multiple scattering and double scattering within the sample material. The experimental depth resolution and levels of the low energy background in ERD spectra are compared with theoretical predictions from multiple and double scattering. 10 refs., 2 tabs., 5 figs.
Energy Technology Data Exchange (ETDEWEB)
Wielunski, L S [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Lindfield, NSW (Australia). Div. of Applied Physics
1997-12-31
The sensitivity of hydrogen elastic recoil detection ( ERD ) is usually limited by the low energy background in the ERD spectrum. A number of 4.5 MeV He{sup ++} hydrogen ERD spectra from different hydrogen implanted samples are compared. The samples are chosen with different atomic numbers from low Z (carbon) to high Z (tungsten carbide) to observe the effects of multiple scattering and double scattering within the sample material. The experimental depth resolution and levels of the low energy background in ERD spectra are compared with theoretical predictions from multiple and double scattering. 10 refs., 2 tabs., 5 figs.
International Nuclear Information System (INIS)
Maciel, A.K.A.
1977-03-01
The electronic structure of the interstitial hydrogen atom in KF, NaCl, KCl, and RbCl cristals has been studied using the self-consistent-field multiple-scattering Xα method. In the present calculation a cluster constituted by the hydrogen atom surrounded by its first anion and cation neighbors in a cubic shell has been used. The optical transition energies and hyperfine contact parameters with the interstitial proton and the first shell nuclei have been evaluated. The agreement obtained with the experimental data and the relative independence of the method under variations of its intrinsic parameters, indicate that this method can be adequate to the study of defects in ionic cristals. (author) [pt
A phenomenological $\\pi^{-}p$ scattering length from pionic hydrogen
Ericson, Torleif Eric Oskar; Wycech, S
2004-01-01
We derive a closed, model independent, expression for the electromagnetic correction factor to a phenomenological hadronic scattering length a/sup h/ extracted from a hydrogenic atom. It is obtained in a non-relativistic approach and in the limit of a short ranged hadronic interaction to terms of order alpha /sup 2/ log alpha using an extended charge distribution. A hadronic pi N scattering length a/sub pi -p//sup h/ = 0.0870(5)m/sub pi //sup -1/ is deduced leading to a pi NN coupling constant from the GMO relation g/sub c //sup 2//(4 pi ) = 14.04(17). (28 refs).
A model for the physical adsorption of atomic hydrogen
Bruch, L.W.; Ruijgrok, Th.W.
1979-01-01
The formation of the holding potential of physical adsorption is studied with a model in which a hydrogen atom interacts with a perfectly imaging substrate bounded by a sharp planar surface; the exclusion of the atomic electron from the substrate is an important boundary condition in the model. The
Isotope effects in complex scattering lengths for He collisions with molecular hydrogen
International Nuclear Information System (INIS)
Nolte, J. L.; Yang, B. H.; Stancil, P. C.; Lee, Teck-Ghee; Balakrishnan, N.; Forrey, R. C.; Dalgarno, A.
2010-01-01
We examine the effect of theoretically varying the collision-system reduced mass in collisions of He with vibrationally excited molecular hydrogen and observe zero-energy resonances for select atomic 'hydrogen' masses less than 1 u or a 'helium' mass of 1.95 u. Complex scattering lengths, state-to-state vibrational quenching cross sections, and a low-energy elastic scattering resonance are all studied as a function of collision-system reduced mass. Experimental observations of these phenomena in the cold and ultracold regimes for collisions of 3 He and 4 He with H 2 , HD, HT, and DT should be feasible in the near future.
Atomic holography with electrons and x-rays: Theoretical and experimental studies
International Nuclear Information System (INIS)
Len, P.M.
1997-06-01
Gabor first proposed holography in 1948 as a means to experimentally record the amplitude and phase of scattered wavefronts, relative to a direct unscattered wave, and to use such a open-quotes hologramclose quotes to directly image atomic structure. But imaging at atomic resolution has not yet been possible in the way he proposed. Much more recently, Szoeke in 1986 noted that photoexcited atoms can emit photoelectron of fluorescent x-ray wavefronts that are scattered by neighboring atoms, thus yielding the direct and scattered wavefronts as detected in the far field that can then be interpreted as holographic in nature. By now, several algorithms for directly reconstructing three-dimensional atomic images from electron holograms have been proposed (e.g. by Barton) and successfully tested against experiment and theory. Very recently, Tegze and Faigel, and Grog et al. have recorded experimental x-ray fluorescence holograms, and these are found to yield atomic images that are more free of the kinds of aberrations caused by the non-ideal emission or scattering of electrons. The basic principles of these holographic atomic imaging methods are reviewed, including illustrative applications of the reconstruction algorithms to both theoretical and experimental electron and x-ray holograms. The author also discusses the prospects and limitations of these newly emerging atomic structural probes
Diffractive scattering of H atoms from the (001) surface of LiF at 78 K
International Nuclear Information System (INIS)
Caracciolo, G.; Iannotta, S.; Scoles, G.; Valbusa, U.
1980-01-01
We have built an apparatus for the measurement of high resolution diffractive scattering of hydrogen atoms from crystal surfaces. The apparatus comprises a hydrogen atom beam source, a hexapolar magnetic field velocity selector, a variable temperature UHV crystal manipulator, and a rotatable bolometer detector. The diffraction pattern of a beam of hydrogen atoms scattered by a (001) LiF surface at 78 K has been obtained for different angles of incidence and different orientations of the crystal. The Debye--Waller factor has been measured leading to a surface Debye temperature theta/sub S/=550 +- 38 K. The corrugated-hard-wall-with-a-well model of Garibaldi et al. [Surf. Sci. 48, 649 (1975)] has been used for the interpretation of the intensities of the diffracted peaks. By means of a best fit procedure we obtain a main ''corrugation'' parameter xi 0 =0.095 A. By comparison of the data with the theory of Cabrera et al. [Surf. Sci. 19, 70 (1967] at the first order, the strength parameters of a periodic Morse potential have been determined
Detailed calculations on low-energy positron-hydrogen-molecule and helium-antihydrogen scattering
Energy Technology Data Exchange (ETDEWEB)
Armour, E A G; Cooper, J N; Gregory, M R; Todd, A C [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Jonsell, S [Department of Physics, University of Swansea, Swansea SA2 8PP (United Kingdom); Plummer, M, E-mail: edward.armour@nottingham.ac.u [Computational Science and Engineering, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom)
2010-01-01
In this paper, we consider two scattering processes: low-energy positron-hydrogen-molecule and helium-antihydrogen scattering. In the positron-hydrogen-molecule scattering calculations, we use the Kohn variational method to calculate Z{sub eff}, the number of target electrons available to the positron for annihilation. In the helium-antihydrogen scattering calculations, we use the Rayleigh-Ritz variational method to calculate a wave function for the leptons as a function of the distance between the helium and the antihydrogen. This is used, together with the associated nuclear wave function and the wave function for {alpha} p-bar + Ps{sup -}, to calculate the cross section for the rearrangement reaction He + H-bar {yields} {alpha} p-bar + Ps{sup -}, using the T-matrix and a form of the distorted wave approximation. For both processes, positron-electron correlation is taken into account accurately using Hylleraas-type functions.
Cross-channel coupling in positron-atom scattering
International Nuclear Information System (INIS)
McAlinden, M.T.; Kernoghan, A.A.; Walters, H.R.J.
1994-01-01
Coupled-state calculations including positronium channels are reported for positron scattering by atomic hydrogen, lithium and sodium. Integrated cross sections and total cross sections are presented for all three atoms. For lithium differential cross sections are also given. Throughout, comparison is made between results calculated with and without inclusion of the positronium channels. S-wave cross sections for positron scattering by atomic hydrogen in the Ps(1s, 2s, 2p) + H(1s, 2s, 2p) approximation show the high energy resonance first observed by Higgins and Burke in the coupled-static approximation. This resonance has now moved up to 51.05 eV and narrowed in width to 2.92 eV. Other pronounced structure is seen in the S-wave cross sections between 10 and 20 eV; it is tentatively suggested that this structure may be due to the formation of a temporary pseudo-molecular collision complex. Results calculated in the Ps(1s, 2s, anti 3 anti s, anti 4 anti s, 2p, anti 3 anti p, anti 4 anti p, anti 3 anti d, anti 4 anti d) + H(1s, 2s, anti 3 anti s, anti 4 anti s, 2p, anti 3 anti p, anti 4 anti p, anti 3 anti d, anti 4 anti d) approximation show convergence towards accurate values in the energy region below and in the Ore gap. Contrary to previous work on lithium using only an atomic basis, it is found that coupling to the 3d state of lithium is not so important when positronium channels are included; this is because a mixed basis of atom and positronium states gives a more rapidly convergent approximation than an expansion based on atom states alone. The threshold behaviour of the elastic cross section and the Ps(1s) formation cross section for lithium is investigated. Results in the Ps(1s, 2s, 2p) + Na(3s, 3p) approximation for sodium show good agreement with the total cross section measurements of Kwan et al. (orig.)
Dynamic bremsstrahlung from relativistic particles scattered by atom
International Nuclear Information System (INIS)
Astapenko, V.A.; Bujmistrov, V.M.; Krotov, Yu.A.; Mikhajlov, L.K.; Trakhtenberg, L.I.
1985-01-01
The bremsstrahlung cross section for a relativistic particle scattered by an atom is calculated. In contrast to the screening approximation usually employed, the influence of the atomic electron on the bremsstrahlung is taken into account exactly, viz., the atomic electron is considered as a moving particle interacting with the electromagnetic field and not only as the source of a static external field. Consequently, along with the static term which leads to the Bethe-Heitw,ler formula, a ne dynamic, term appears in the transition amplitude. The corresponding cross section, the dynamic bremsstrahlung cross section, in certain frequensy ranges and certain ranges of the directions of photon emission exceeds considerably the static bremsstrahlung cross section
Future of Electron Scattering and Diffraction
Energy Technology Data Exchange (ETDEWEB)
Hall, Ernest [GE Global Research, Niskayuna, New York (United States); Stemmer, Susanne [Univ. of California, Santa Barbara, CA (United States); Zheng, Haimei [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Zhu, Yimei [Brookhaven National Lab. (BNL), Upton, NY (United States); Maracas, George [Dept. of Energy (DOE), Washington DC (United States). Office of Science
2014-02-25
The ability to correlate the atomic- and nanoscale-structure of condensed matter with physical properties (e.g., mechanical, electrical, catalytic, and optical) and functionality forms the core of many disciplines. Directing and controlling materials at the quantum-, atomic-, and molecular-levels creates enormous challenges and opportunities across a wide spectrum of critical technologies, including those involving the generation and use of energy. The workshop identified next generation electron scattering and diffraction instruments that are uniquely positioned to address these grand challenges. The workshop participants identified four key areas where the next generation of such instrumentation would have major impact: A – Multidimensional Visualization of Real Materials B – Atomic-scale Molecular Processes C – Photonic Control of Emergence in Quantum Materials D – Evolving Interfaces, Nucleation, and Mass Transport Real materials are comprised of complex three-dimensional arrangements of atoms and defects that directly determine their potential for energy applications. Understanding real materials requires new capabilities for three-dimensional atomic scale tomography and spectroscopy of atomic and electronic structures with unprecedented sensitivity, and with simultaneous spatial and energy resolution. Many molecules are able to selectively and efficiently convert sunlight into other forms of energy, like heat and electric current, or store it in altered chemical bonds. Understanding and controlling such process at the atomic scale require unprecedented time resolution. One of the grand challenges in condensed matter physics is to understand, and ultimately control, emergent phenomena in novel quantum materials that necessitate developing a new generation of instruments that probe the interplay among spin, charge, orbital, and lattice degrees of freedom with intrinsic time- and length-scale resolutions. Molecules and soft matter require imaging and
No surprise in the first Born approximation for electron scattering
International Nuclear Information System (INIS)
Lentzen, M.
2014-01-01
In a recent article it is argued that the far-field expansion of electron scattering, a pillar of electron diffraction theory, is wrong (Treacy and Van Dyck, 2012 [1]). It is further argued that in the first Born approximation of electron scattering the intensity of the electron wave is not conserved to first order in the scattering potential. Thus a “mystery of the missing phase” is investigated, and the supposed flaw in scattering theory is seeked to be resolved by postulating a standing spherical electron wave (Treacy and Van Dyck, 2012 [1]). In this work we show, however, that these theses are wrong. A review of the essential parts of scattering theory with careful checks of the underlying assumptions and limitations for high-energy electron scattering yields: (1) the traditional form of the far-field expansion, comprising a propagating spherical wave, is correct; (2) there is no room for a missing phase; (3) in the first Born approximation the intensity of the scattered wave is conserved to first order in the scattering potential. The various features of high-energy electron scattering are illustrated by wave-mechanical calculations for an explicit target model, a Gaussian phase object, and for a Si atom, considering the geometric conditions in high-resolution transmission electron microscopy. - Highlights: Treacy and Van Dyck (2012) argue that the far-field expansion of electron scattering is wrong. The chief theses of that former work are wrong. There is no room for the missing phase proposed by Treacy and Van Dyck. There is no violation of the intensity conservation to first order in the scattering potential. Calculations for a phase object and an atomic target confirm traditional scattering theory
Electron scattering cross sections pertinent to electron microscopy
International Nuclear Information System (INIS)
Inokuti, M.
1978-01-01
Some elements of the physics that determine cross sections are discussed, and various sources of data are indicated that should be useful for analytical microscopy. Atoms, molecules, and to some extent, solids are considered. Inelastic and elastic scattering of electrons and some solid-state effects are treated. 30 references
Muonium/muonic hydrogen formation in atomic hydrogen
Indian Academy of Sciences (India)
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 ...
The multi-scattering-Xα method for analysis of the electronic structure of atomic clusters
International Nuclear Information System (INIS)
Bahurmuz, A.A.; Woo, C.H.
1984-12-01
A computer program, MSXALPHA, has been developed to carry out a quantum-mechanical analysis of the electronic structure of molecules and atomic clusters using the Multi-Scattering-Xα (MSXα) method. The MSXALPHA program is based on a code obtained from the University of Alberta; several improvements and new features were incorporated to increase generality and efficiency. The major ones are: (1) minimization of core memory usage, (2) reduction of execution time, (3) introduction of a dynamic core allocation scheme for a large number of arrays, (4) incorporation of an atomic program to generate numerical orbitals used to construct the initial molecular potential, and (5) inclusion of a routine to evaluate total energy. This report is divided into three parts. The first discusses the theory of the MSXα method. The second gives a detailed description of the program, MSXALPHA. The third discusses the results of calculations carried out for the methane molecule (CH 4 ) and a four-atom zirconium cluster (Zr 4 )
International Nuclear Information System (INIS)
Hayashi, Makoto
2004-03-01
Bibliographies of original and review reports of experiments or theories of electron and photon cross sections and also electron swarm data are presented for atomic or molecular species with specified targets. These works covered 17 atoms and 51 molecules. The present bibliography is only for hydrogen halide molecules (HF, HCL, HBr, HI). About 330 (HF), 420 (HCl) 220 (HBr) and 150 (HI) papers were compiled respectively. Comprehensive author indexes for each molecule are included. The bibliography covers the period 1903 through 2000 for HF-HI. Finally, author's comments for HBr electron collision cross sections are given. (author)
Semiclassical calculation of ionisation rate for Rydberg helium atoms in an electric field
International Nuclear Information System (INIS)
Wang De-Hua
2011-01-01
The ionisation of Rydberg helium atoms in an electric field above the classical ionisation threshold has been examined using the semiclassical method, with particular emphasis on discussing the influence of the core scattering on the escape dynamics of electrons. The results show that the Rydberg helium atoms ionise by emitting a train of electron pulses. Unlike the case of the ionisation of Rydberg hydrogen atom in parallel electric and magnetic fields, where the pulses of the electron are caused by the external magnetic field, the pulse trains for Rydberg helium atoms are created through core scattering. Each peak in the ionisation rate corresponds to the contribution of one core-scattered combination trajectory. This fact further illustrates that the ionic core scattering leads to the chaotic property of the Rydberg helium atom in external fields. Our studies provide a simple explanation for the escape dynamics in the ionisation of nonhydrogenic atoms in external fields. (atomic and molecular physics)
Surface Preparation of InAs (110 Using Atomic Hydrogen
Directory of Open Access Journals (Sweden)
T.D. Veal
2002-06-01
Full Text Available Atomic hydrogen cleaning has been used to produce structurally and electronically damage-free InAs(110 surfaces. X-ray photoelectron spectroscopy (XPS was used to obtain chemical composition and chemical state information about the surface, before and after the removal of the atmospheric contamination. Low energy electron diffraction (LEED and high-resolution electron-energy-loss spectroscopy (HREELS were also used, respectively, to determine the surface reconstruction and degree of surface ordering, and to probe the adsorbed contaminant vibrational modes and the collective excitations of the clean surface. Clean, ordered and stoichiometric InAs(110-(1×1 surfaces were obtained by exposure to thermally generated atomic hydrogen at a substrate temperature as low as 400ºC. Semi-classical dielectric theory analysis of HREEL spectra of the phonon and plasmon excitations of the clean surface indicate that no electronic damage or dopant passivation were induced by the surface preparation method.
Indirect processes in electron-ion scattering
International Nuclear Information System (INIS)
Bottcher, C.; Griffin, D.C.; Pindzola, M.S.; Phaneuf, R.A.
1983-10-01
A summary is given of an informal workshop held at Oak Ridge National Laboratory on June 22-23, 1983, in which the current status of theoretical calculations of indirect processes in electron-ion scattering was reviewed. Processes of particular interest in astrophysical and fusion plasmas were emphasized. Topics discussed include atomic structure effects, electron-impact ionization, and dielectronic recombination
Indirect processes in electron-ion scattering
Energy Technology Data Exchange (ETDEWEB)
Bottcher, C.; Griffin, D.C.; Pindzola, M.S.; Phaneuf, R.A.
1983-10-01
A summary is given of an informal workshop held at Oak Ridge National Laboratory on June 22-23, 1983, in which the current status of theoretical calculations of indirect processes in electron-ion scattering was reviewed. Processes of particular interest in astrophysical and fusion plasmas were emphasized. Topics discussed include atomic structure effects, electron-impact ionization, and dielectronic recombination.
The hydrogen anomaly problem in neutron Compton scattering
Karlsson, Erik B.
2018-03-01
Neutron Compton scattering (also called ‘deep inelastic scattering of neutrons’, DINS) is a method used to study momentum distributions of light atoms in solids and liquids. It has been employed extensively since the start-up of intense pulsed neutron sources about 25 years ago. The information lies primarily in the width and shape of the Compton profile and not in the absolute intensity of the Compton peaks. It was therefore not immediately recognized that the relative intensities of Compton peaks arising from scattering on different isotopes did not always agree with values expected from standard neutron cross-section tables. The discrepancies were particularly large for scattering on protons, a phenomenon that became known as ‘the hydrogen anomaly problem’. The present paper is a review of the discovery, experimental tests to prove or disprove the existence of the hydrogen anomaly and discussions concerning its origin. It covers a twenty-year-long history of experimentation, theoretical treatments and discussions. The problem is of fundamental interest, since it involves quantum phenomena on the subfemtosecond time scale, which are not visible in conventional thermal neutron scattering but are important in Compton scattering where neutrons have two orders of magnitude times higher energy. Different H-containing systems show different cross-section deficiencies and when the scattering processes are followed on the femtosecond time scale the cross-section losses disappear on different characteristic time scales for each H-environment. The last section of this review reproduces results from published papers based on quantum interference in scattering on identical particles (proton or deuteron pairs or clusters), which have given a quantitative theoretical explanation both regarding the H-cross-section reduction and its time dependence. Some new explanations are added and the concluding chapter summarizes the conditions for observing the specific quantum
Energy Technology Data Exchange (ETDEWEB)
Matsushita, Tomohiro, E-mail: matusita@spring8.or.jp [Japan Synchrotron Radiation Research Institute, SPring-8, Sayo, Hyogo 679-5198 (Japan); Matsui, Fumihiko [Graduate School of Materials Science, Nara Institute of Science and Technology, Ikoma, Nara 630-0192 (Japan)
2014-08-15
Highlights: • We develop a 3D atomic image reconstruction algorithm for photoelectron, Auger electron, and internal detector holography. • We examine the shapes of the atomic images reconstructed by using a developed kernel function. • We examine refraction effect at surface, limitation effect of the hologram data, energy resolution effect, and angular resolution effect. • These discussions indicate the experimental requirements to obtain the clear 3D atomic image. - Abstract: Three-dimensional atomic images can be reconstructed from photoelectron, Auger electron, and internal detector electron holograms using a scattering pattern extraction algorithm using the maximum entropy method (SPEA-MEM) that utilizes an integral transform. An integral kernel function for the integral transform is the key to clear atomic image reconstruction. We composed the kernel function using a scattering pattern function and estimated its ability. Image distortion caused by multiple scattering was also evaluated. Four types of Auger electron wave functions were investigated, and the effect of these wave function types was estimated. In addition, we addressed refraction at the surface, the effects of data limitation, and energy and angular resolutions.
Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan
2014-09-01
Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.
Parity nonconservation in polarized electron scattering at high energies
International Nuclear Information System (INIS)
Prescott, C.Y.
1979-10-01
Recent observations of parity violation in inelastic scattering of electrons at high energy is discussed with reference to the process e(polarized) + D(unpolarized) → e + X. The kinetics of this process, the idealized case of scattering from free quark targets, experimental techniques and results, and relations to atomic physics of parity violation in bismuth and thallium atoms with a model independent analysis. 17 references
Reconstruction of atomic effective potentials from isotropic scattering factors
International Nuclear Information System (INIS)
Romera, E.; Angulo, J.C.; Torres, J.J.
2002-01-01
We present a method for the approximate determination of one-electron effective potentials of many-electron systems from a finite number of values of the isotropic scattering factor. The method is based on the minimum cross-entropy technique. An application to some neutral ground-state atomic systems has been done within a Hartree-Fock framework
Cao, Ying; Zhang, Song-Chen; Zhang, Min; Shen, Guang-Bin; Zhu, Xiao-Qing
2013-07-19
A series of 69 polar olefins with various typical structures (X) were synthesized and the thermodynamic affinities (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the polar olefins obtaining hydride anions, hydrogen atoms, and electrons, the thermodynamic affinities of the radical anions of the polar olefins (X(•-)) obtaining protons and hydrogen atoms, and the thermodynamic affinities of the hydrogen adducts of the polar olefins (XH(•)) obtaining electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The pure C═C π-bond heterolytic and homolytic dissociation energies of the polar olefins (X) in acetonitrile and the pure C═C π-bond homolytic dissociation energies of the radical anions of the polar olefins (X(•-)) in acetonitrile were estimated. The remote substituent effects on the six thermodynamic affinities of the polar olefins and their related reaction intermediates were examined using the Hammett linear free-energy relationships; the results show that the Hammett linear free-energy relationships all hold in the six chemical and electrochemical processes. The information disclosed in this work could not only supply a gap of the chemical thermodynamics of olefins as one class of very important organic unsaturated compounds but also strongly promote the fast development of the chemistry and applications of olefins.
Rayleigh scattering of x-ray and {gamma}-ray by 1s and 2s electrons in ions and neutral atoms
Energy Technology Data Exchange (ETDEWEB)
Costescu, A; Karim, K; Stoica, C [Department of Physics, University of Bucharest, MG11, Bucharest-Magurele 077125 (Romania); Moldovan, M [Department of Physics, UMF Targu Mures, Targu Mures 540142 (Romania); Spanulescu, S, E-mail: severspa2004@yahoo.com [Department of Physics, Hyperion University of Bucharest, Bucharest 030629 (Romania)
2011-02-28
Using the Coulomb-Green function method and considering the nonrelativistic limit for the two-photon S-matrix element, the right nonrelativistic 2s Rayleigh scattering amplitudes are obtained. Our result takes into account all multipoles, retardation and relativistic kinematics contributions, and the old dipole approximation result of Costescu is retrieved as a limit case. The total photoeffect cross-section which is related to the imaginary part of the Rayleigh forward scattering amplitude through the optical theorem is also obtained. Our Coulombian formulae are used in the more realistic case of elastic scattering of photons by bound 1s and 2s electrons in ions and neutral atoms. Screening effects are considered in the independent particle approximation through the Hartree-Fock method. The effective charge Z{sub eff} is obtained by fitting the Hartree-Fock charge distribution by a Coulombian one. Good agreement (within 10%) is found when comparing the numerical predictions given by our nonrelativistic formulae with the full relativistic numerical results of Kissel in the case of elastic scattering of photons by 1s and 2s electrons and Scofield [3] in the case of K-shell and 2s subshell photoionization for neutral atoms with 18 {<=} Z {<=} 92 and photon energies {omega} {<=} {alpha}Zm.
ESR study on hydrogen-atom abstraction in cryogenic organic solids
International Nuclear Information System (INIS)
Ichikawa, Tsuneki
1995-01-01
The present paper summarizes our recent results on the hydrogen-atom abstraction from protiated alkane molecule by deuterium atoms in cryogenic deuterated organic solids, obtained by the X-band ESR and electron spin-echo measurements of the product alkyl radicals at cryogenic temperatures. (J.P.N.)
Electron paramagnetic resonance of atomic hydrogen (H0) centers in pink tourmaline from Brazil
International Nuclear Information System (INIS)
Camargo, M.B.
1985-01-01
A model for explaining the atom of hydrogen (H 0 ) in pink tourmaline irradiated with gamma rays is presented. The concentration of H 0 was evaluated and the H 0 lines using the electron paramagnetic resonance were analysed. The g factor and the hyperfine interaction constant were measured with accuracy and determined by matrix diagonalization of spin hamiltonian in vetor space of four dimensions, followed by an iterative calculation with quick convergence the local electric field produced by charges in the lattice was calculated and compared with the value obtained experimentally. (M.C.K.) [pt
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.
Anglada, Josep M; Crehuet, Ramon; Adhikari, Sarju; Francisco, Joseph S; Xia, Yu
2018-02-14
Hydropersulfides (RSSH) are highly reactive as nucleophiles and hydrogen atom transfer reagents. These chemical properties are believed to be key for them to act as antioxidants in cells. The reaction involving the radical species and the disulfide bond (S-S) in RSSH, a known redox-active group, however, has been scarcely studied, resulting in an incomplete understanding of the chemical nature of RSSH. We have performed a high-level theoretical investigation on the reactions of the hydroxyl radical (˙OH) toward a set of RSSH (R = -H, -CH 3 , -NH 2 , -C(O)OH, -CN, and -NO 2 ). The results show that S-S cleavage and H-atom abstraction are the two competing channels. The electron inductive effect of R induces selective ˙OH substitution at one sulfur atom upon S-S cleavage, forming RSOH and ˙SH for the electron donating groups (EDGs), whereas producing HSOH and ˙SR for the electron withdrawing groups (EWGs). The H-Atom abstraction by ˙OH follows a classical hydrogen atom transfer (hat) mechanism, producing RSS˙ and H 2 O. Surprisingly, a proton-coupled electron transfer (pcet) process also occurs for R being an EDG. Although for RSSH having EWGs hat is the leading channel, S-S cleavage can be competitive or even dominant for the EDGs. The overall reactivity of RSSH toward ˙OH attack is greatly enhanced with the presence of an EDG, with CH 3 SSH being the most reactive species found in this study (overall rate constant: 4.55 × 10 12 M -1 s -1 ). Our results highlight the complexity in RSSH reaction chemistry, the extent of which is closely modulated by the inductive effect of the substituents in the case of the oxidation by hydroxyl radicals.
The role of atomic hydrogen in regulating the scatter of the mass-metallicity relation
Brown, Toby; Cortese, Luca; Catinella, Barbara; Kilborn, Virginia
2018-01-01
In this paper, we stack neutral atomic hydrogen (H I) spectra for 9720 star-forming galaxies along the mass-metallicity relation. The sample is selected according to stellar mass (109 ≤ M⋆/M⊙ ≤ 1011) and redshift (0.02 ≤ z ≤ 0.05) from the overlap of the Sloan Digital Sky Survey and Arecibo Legacy Fast ALFA survey. We confirm and quantify the strong anticorrelation between H I mass and gas-phase metallicity at fixed stellar mass. Furthermore, we show for the first time that the relationship between gas content and metallicity is consistent between different metallicity estimators, contrary to the weaker trends found with star formation which are known to depend on the observational techniques used to derive oxygen abundances and star formation rates. When interpreted in the context of theoretical work, this result supports a scenario where galaxies exist in an evolving equilibrium between gas, metallicity and star formation. The fact that deviations from this equilibrium are most strongly correlated with gas mass suggests that the scatter in the mass-metallicity relation is primarily driven by fluctuations in gas accretion.
Absorption of resonant electromagnetic radiation in electron-atom collisions
International Nuclear Information System (INIS)
Arslanbekov, T.U.; Pazdzerskii, V.A.; Usachenko, V.I.
1986-01-01
Nonrelativistic quantum theory is used to study the possibility of amplification of electromagnetic radiation in forced braking scattering of an electron beam on atoms. The interaction of the atom with the electromagnetic field is considered in the resonant approximation. Cases of large and small detuning from resonance are considered. It is shown that for any orientation of the electron beam relative to the field polarization vector, absorption of radiation occurs, with the major contribution being produced by atomic electrons
Electron capture in collisions of S4+ with atomic hydrogen
Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.
2001-06-01
Charge transfer processes due to collisions of ground state S4+(3s2 1S) ions with atomic hydrogen are investigated for energies between 1 meV u-1 and 10 MeV u-1 using the quantum mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC) and continuum distorted wave methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially stripped S3+ excited classical states. Hydrogen target isotope effects are explored and rate coefficients for temperatures between 100 and 106 K are also presented.
A phenomenological {pi}{sup -}p scattering length from pionic hydrogen
Energy Technology Data Exchange (ETDEWEB)
Ericson, T.E.O.; Loiseau, B.; Wycech, S
2004-07-29
We derive a closed, model independent, expression for the electromagnetic correction factor to a phenomenological hadronic scattering length a{sup h} extracted from a hydrogenic atom. It is obtained in a non-relativistic approach and in the limit of a short ranged hadronic interaction to terms of order {alpha}{sup 2}log{alpha} using an extended charge distribution. A hadronic {pi}N scattering length a{sup h}{sub {pi}{sup -}}{sub p}=0.0870(5)m{sub {pi}}{sup -1} is deduced leading to a {pi}NN coupling constant from the GMO relation g{sub c}{sup 2}/(4{pi})=14.04(17)
International Nuclear Information System (INIS)
Tawara, H.
1992-04-01
Electron stripping (ionization) cross sections for impurity (carbon) ions with various charge states in collisions with atomic hydrogens have been surveyed. It has been found that these data are relatively limited both in collision energy and charge state and, in particular those necessary for high energy neutral beam injection (NBI) heating in fusion plasma research are scarce. Some relevant cross sections for carbon ions, C q+ (q = 0-5) have been estimated, based upon the existing data, empirical behavior and electron impact ionization data. (author)
PREFACE: Atom-surface scattering Atom-surface scattering
Miret-Artés, Salvador
2010-08-01
resonances. This proposal was, in a certain sense, the result of many previous studies carried out by the authors studying the hard corrugated wall, the eikonal approximation and the quantum theory of surface scattering. His stays with J Lapujoulade's group in Saclay were very fruitful for understanding diffraction patterns, surface phonons and selective adsorption resonances in metal vicinal surfaces. Together with R H Ritchie, he proposed some corrections to Van der Waals forces in 1985 and 1986. Self-energies of a charge near a surface or image states or potentials for electrons were also studied in collaboration with R H Ritchie in Oak Ridge and P Echenique in San Sebastian. In particular, they proposed a theory for cluster impact fusion in 1990. With J P Toennies and his group and visitors in Göttingen, many experimental features or effects were interpreted with Dick's invaluable collaboration. Thus, for example, we have (i) the large-momentum transfer undulations observed in the angular distribution of He atoms scattered by a platinum surface in the presence of a single CO adsorbate (the so-called reflection symmetry interference); (ii) the inelastic interference structures of the frustrated translational mode of CO on a copper surface; (iii) defect mediated diffraction resonances; (iv) inelastic focusing; (v) diffraction from nanostructure transmission gratings, etc. With J G Skofronick and S A Safron and their group in Tallahassee, He atom inelastic scattering from insulator experiments were carried out to test his theory. With K-H Rieder and his group in Berlin, Dick mainly considered the scattering of atoms from clean surfaces and in the presence of defects at grazing angles. And, finally, with W Ernst and his group in Graz, glass surface dynamics was developed as well as observation of the so-called boson peak. Finally, I would like to express my sincere gratitude to all contributors and those who were contacted but could not participate in this festschrift. They
Hydrogen atom as a quantum-classical hybrid system
International Nuclear Information System (INIS)
Zhan, Fei; Wu, Biao
2013-01-01
Hydrogen atom is studied as a quantum-classical hybrid system, where the proton is treated as a classical object while the electron is regarded as a quantum object. We use a well known mean-field approach to describe this hybrid hydrogen atom; the resulting dynamics for the electron and the proton is compared to their full quantum dynamics. The electron dynamics in the hybrid description is found to be only marginally different from its full quantum counterpart. The situation is very different for the proton: in the hybrid description, the proton behaves like a free particle; in the fully quantum description, the wave packet center of the proton orbits around the center of mass. Furthermore, we find that the failure to describe the proton dynamics properly can be regarded as a manifestation of the fact that there is no conservation of momentum in the mean-field hybrid approach. We expect that such a failure is a common feature for all existing approaches for quantum-classical hybrid systems of Born-Oppenheimer type.
Very High Energy Neutron Scattering from Hydrogen
International Nuclear Information System (INIS)
Cowley, R A; Stock, C; Bennington, S M; Taylor, J; Gidopoulos, N I
2010-01-01
The neutron scattering from hydrogen in polythene has been measured with the direct time-of flight spectrometer, MARI, at the ISIS facility of the Rutherford Appleton Laboratory with incident neutron energies between 0.5 eV and 600 eV. The results of experiments using the spectrometer, VESUVIO, have given intensities from hydrogen containing materials that were about 60% of the intensity expected from hydrogen. Since VESUVIO is the only instrument in the world that routinely operates with incident neutron energies in the eV range we have chosen to measure the scattering from hydrogen at high incident neutron energies with a different type of instrument. The MARI, direct time-of-flight, instrument was chosen for the experiment and we have studied the scattering for several different incident neutron energies. We have learnt how to subtract the gamma ray background, how to calibrate the incident energy and how to convert the spectra to an energy plot . The intensity of the hydrogen scattering was independent of the scattering angle for scattering angles from about 5 degrees up to 70 degrees for at least 3 different incident neutron energies between 20 eV and 100 eV. When the data was put on an absolute scale, by measuring the scattering from 5 metal foils with known thicknesses under the same conditions we found that the absolute intensity of the scattering from the hydrogen was in agreement with that expected to an accuracy of ± 5.0% over a wide range of wave-vector transfers between 1 and 250 A -1 . These measurements show that it is possible to measure the neutron scattering with incident neutron energies up to at least 100 eV with a direct geometry time-of-flight spectrometer and that the results are in agreement with conventional scattering theory.
Atomic hydrogen and oxygen adsorptions in single-walled zigzag silicon nanotubes
International Nuclear Information System (INIS)
Chen, Haoliang; Ray, Asok K.
2013-01-01
Ab initio calculations have been performed to study the electronic and geometric structure properties of zigzag silicon nanotubes. Full geometry and spin optimizations have been performed without any symmetry constraints with an all electron 3-21G* basis set and the B3LYP hybrid functional. The largest zigzag SiNT studied here, (12, 0), has a binding energy per atom of 3.584 eV. Atomic hydrogen and oxygen adsorptions on (9, 0) and (10, 0) nanotubes have also been studied by optimizing the distances of the adatoms from both inside and outside the tube. The adatom is initially placed in four adsorption sites-parallel bridge (PB), zigzag bridge (ZB), hollow, and on-top site. The on-top site is the most preferred site for hydrogen atom adsorbed on (9, 0), with an adsorption energy of 3.0 eV and an optimized distance of 1.49 Å from the adatom to the nearest silicon atom. For oxygen adsorption on (9, 0), the most preferred site is the ZB site, with an adsorption energy of 5.987 eV and an optimized distance of 1.72 Å. For atomic hydrogen adsorption on (10, 0), the most preferred site is also the on-top site with an adsorption energy of 3.174 eV and an optimized distance of 1.49 Å. For adsorption of atomic oxygen on (10, 0), the most preferred site is PB site, with an adsorption energy of 6.306 eV and an optimized distance of 1.71 Å. The HOMO–LUMO gaps of (9, 0) after adsorptions of hydrogen and oxygen atoms decrease while the HOMO–LUMO gaps of (10, 0) increase after adsorption of hydrogen and oxygen
Precision spectroscopy on atomic hydrogen
International Nuclear Information System (INIS)
Parthey, Christian Godehard
2011-01-01
This Thesis reports on three measurements involving the 1S-2S transition in atomic hydrogen and deuterium conducted on a 5.8 K atomic beam. The transition is excited Doppler-free via two counter-propagating photons near 243 nm. The H/D isotope shift has been determined as Δ∫ exp =670 994 334 606(15) Hz. Comparing with the theoretical value for the isotope shift, excluding the leading nuclear size effect, Δ∫ th =670 999 566.90(66)(60) kHz we confirm, twice more accurate, the rms charge radius difference of the deuteron and the proton as left angle r 2 right angle d - left angle r 2 right angle p =3.82007(65) fm 2 and the deuteron structure radius r 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 ∫ 1S-2S =2 466 061 413 187 035 (10) Hz which presents a fractional frequency uncertainty of 4.2 x 10 -15 . The second absolute frequency measurement of the 1S-2S transition in atomic hydrogen presents the first application of a 900 km fiber link between MPQ and Physikalisch- Technische Bundesanstalt (PTB) in Braunschweig which we have used to calibrate the MPQ hydrogen maser with the stationary cesium fountain clock CSF1 at PTB. With the result of ∫ 1S-2S =2 466 061 413 187 017 (11) Hz we can put a constraint on the electron Lorentz boost violating coefficients 0.95c (TX) -0.29c (TY) -0.08 c (TZ) =(2.2±1.8) x 10 -11 within the framework of minimal standard model extensions. We limit a possible drift of the strong coupling constant through the ratio of magnetic moments at a competitive level (∂)/(∂t)ln (μ Cs )/(μ B )=-(3.0±1.2) x 10 -15 yr -1 .
Application of the method of continued fractions for electron scattering by linear molecules
International Nuclear Information System (INIS)
Lee, M.-T.; Iga, I.; Fujimoto, M.M.; Lara, O.; Brasilia Univ., DF
1995-01-01
The method of continued fractions (MCF) of Horacek and Sasakawa is adapted for the first time to study low-energy electron scattering by linear molecules. Particularly, we have calculated the reactance K-matrices for an electron scattered by hydrogen molecule and hydrogen molecular ion as well as by a polar LiH molecule in the static-exchange level. For all the applications studied herein. the calculated physical quantities converge rapidly, even for a strongly polar molecule such as LiH, to the correct values and in most cases the convergence is monotonic. Our study suggests that the MCF could be an efficient method for studying electron-molecule scattering and also photoionization of molecules. (Author)
International Nuclear Information System (INIS)
Misra, Deepankar; Thulasiram, K.V.; Fernandes, W.; Kelkar, Aditya H.; Kadhane, U.; Kumar, Ajay; Singh, Yeshpal; Gulyas, L.; Tribedi, Lokesh C.
2009-01-01
We study electron emission from atoms and molecules in collisions with fast electrons and heavy ions (C 6+ ). The soft collision electrons (SE), two center electron emission (TCEE), the binary encounter (BE) events and the KLL Auger lines along with the elastically scattered peaks (in electron collisions) are studied using a hemispherical electrostatic electron analyzer. The details of the measurements along with description of the spectrometer and data acquisition system are given. The angular distributions of the low energy (few eV) electrons in soft collisions and the binary encounter electrons at keV energies are compared with quantum mechanical models based on the first Born (B1) and the continuum distorted wave-Eikonal initial state approximation (CDW-EIS).
The hydrogen atom and Bateman functions
International Nuclear Information System (INIS)
Yaacob, K.B.
1988-01-01
The radial equations for the multi-dimensional hydrogen atom are reexamined using a integral representation of the equations that is found to be connected to the Schrodinger equation for the one-dimensional hydrogen atom. Application of the integral representation solution to the one-dimensional hydrogen atom leads to the conclusive proof that, contrary to current acceptance, the states of the one-dimensional hydrogen atom are non-degenerate. The integral representation was originally developed by Bateman (1931) and was later generalized by several workers. Based on these later works it is possible to apply the method to find the second solutions to the radial equations for the three and two-dimensional hydrogen atoms. The solutions are expressible in terms of the associated Laguerre polynomials and except for the phase factor, are similar to the first solutions. (author)
Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering
International Nuclear Information System (INIS)
Ruedenberg, K.; Schwarz, W.H.E.
1990-01-01
Presuming that chemical insight can be gained from the difference between the molecular electron density and the superposition of the ground-state densities of the atoms in a molecule, it is pointed out that, for atoms with degenerate ground states, an unpromoted ''atom in a molecule'' is represented by a specific ensemble of the degenerate atomic ground-state wave functions and that this ensemble is determined by the anisotropic local surroundings. The resulting atomic density contributions are termed oriented ground state densities, and the corresponding density difference is called the chemical deformation density. The constraints implied by this conceptual approach for the atomic density contributions are formulated and a method is developed for determining them from x-ray scattering data. The electron density of the appropriate promolecule and its x-ray scattering are derived, the determination of the parameters of the promolecule is outlined, and the chemical deformation density is formulated
Iteratively-coupled propagating exterior complex scaling method for electron-hydrogen collisions
International Nuclear Information System (INIS)
Bartlett, Philip L; Stelbovics, Andris T; Bray, Igor
2004-01-01
A newly-derived iterative coupling procedure for the propagating exterior complex scaling (PECS) method is used to efficiently calculate the electron-impact wavefunctions for atomic hydrogen. An overview of this method is given along with methods for extracting scattering cross sections. Differential scattering cross sections at 30 eV are presented for the electron-impact excitation to the n = 1, 2, 3 and 4 final states, for both PECS and convergent close coupling (CCC), which are in excellent agreement with each other and with experiment. PECS results are presented at 27.2 eV and 30 eV for symmetric and asymmetric energy-sharing triple differential cross sections, which are in excellent agreement with CCC and exterior complex scaling calculations, and with experimental data. At these intermediate energies, the efficiency of the PECS method with iterative coupling has allowed highly accurate partial-wave solutions of the full Schroedinger equation, for L ≤ 50 and a large number of coupled angular momentum states, to be obtained with minimal computing resources. (letter to the editor)
Inelastic scattering and local heating in atomic gold wires
DEFF Research Database (Denmark)
Frederiksen, Thomas; Brandbyge, Mads; Lorente, N.
2004-01-01
We present a method for including inelastic scattering in a first-principles density-functional computational scheme for molecular electronics. As an application, we study two geometries of four-atom gold wires corresponding to two different values of strain and present results for nonlinear...
Electron population uncertainty and atomic covalency
International Nuclear Information System (INIS)
Chesnut, D.B.
2006-01-01
The atoms-in-molecules (AIM) index of atomic covalency is directly related to the AIM atomic population uncertainty. The covalent bond order, delocalization index, and, therefore, the atomic covalency are maximal when electron pairs are equally shared by the atoms involved. When polarization effects are present, these measures of covalent bond character decrease. We present atomic covalences for the single- and double-heavy atom hydrides of elements of the first and second low rows of the periodic table to illustrate these effects. Some usual behavior is seen in hydrogen-bridged species due in some cases to stronger than expected multicenter bonds and in other cases to many atoms contributing to the covalency index
Elastic scattering of positronium: Application of the confined variational method
Zhang, Junyi
2012-08-01
We demonstrate for the first time that the phase shift in elastic positronium-atom scattering can be precisely determined by the confined variational method, in spite of the fact that the Hamiltonian includes an unphysical confining potential acting on the center of mass of the positron and one of the atomic electrons. As an example, we study the S-wave elastic scattering for the positronium-hydrogen scattering system, where the existing 4% discrepancy between the Kohn variational calculation and the R-matrix calculation is resolved. © Copyright EPLA, 2012.
Elastic scattering of positronium: Application of the confined variational method
Zhang, Junyi; Yan, Zong-Chao; Schwingenschlö gl, Udo
2012-01-01
We demonstrate for the first time that the phase shift in elastic positronium-atom scattering can be precisely determined by the confined variational method, in spite of the fact that the Hamiltonian includes an unphysical confining potential acting on the center of mass of the positron and one of the atomic electrons. As an example, we study the S-wave elastic scattering for the positronium-hydrogen scattering system, where the existing 4% discrepancy between the Kohn variational calculation and the R-matrix calculation is resolved. © Copyright EPLA, 2012.
A calculation of Zsub(eff) for low-energy positron-hydrogen-molecule scattering
International Nuclear Information System (INIS)
Armour, E.A.G.; Baker, D.J.
1985-01-01
The value of Zsub(eff), the effective number of electrons per molecule available to the positron for annihilation, is calculated for low-energy positron-hydrogen-molecule scattering using the scattering wavefunctions obtained in recent detailed ab initio calculations. The results are higher than those obtained in previous calculations but much lower than the experimental value. (author)
The atomic hydrogen cloud in the saturnian system
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.
A versatile atomic number correction for electron-probe microanalysis
International Nuclear Information System (INIS)
Love, G.; Cox, M.G.; Scott, V.D.
1978-01-01
A new atomic number correction is proposed for quantitative electron-probe microanalysis. Analytical expressions for the stopping power S and back-scatter R factors are derived which take into account atomic number of the target, incident electron energy and overvoltage; the latter expression is established using Monte Carlo calculations. The correct procedures for evaluating S and R for multi-element specimens are described. The new method, which overcomes some limitations inherent in earlier atomic number corrections, may readily be used where specimens are inclined to the electron beam. (author)
US-Japan Workshop on atomic-collision data for fusion
International Nuclear Information System (INIS)
Crandall, D.H.; Hafford, P.M.; Itikawa, Y.
1981-04-01
This report, containing abstracts of each of the presentations and discussions, includes: brief talks on the applications of atomic data in tokamaks and in inertial confinement; reviews of the specific atomic collisions projects for fusion in Japan and the United States; discussions of how the data centers operate and manner of exchanging data; brief reviews of the status of electron-ion scattering and ion-atom scattering; discussions of criteria to be used in evaluating and selecting both experimental and theoretical data in these two areas; comparisons of data selected for each of six specific collision reactions which were evaluated by both groups prior to the workshop; brief reviews of activities in the related areas of atomic structure and plasma wall interactions; and a decision to pursue a joint or collaborative compilation of recommended cross sections for oxygen ions for electron impact excitation and electron capture from atomic hydrogen
Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
DEFF Research Database (Denmark)
Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads
2005-01-01
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the nonequilibrium Green's function method. The accuracy is demonstrated with a first-principles calculation on an atomic gold wire. Quantitative agreement between the f...
International Nuclear Information System (INIS)
Sheikin, E G
2010-01-01
The effective differential cross section (DCS) for elastic scattering of electrons by atoms is proposed that reproduces known energy dependences for the first and second transport cross sections but provides a total elastic cross section that is significantly small compared with the known energy dependences. The number of elastic collisions of electrons in matter when using the effective DCS in Monte Carlo simulations is significantly lower than that when using the real DCS. The results of our Monte Carlo simulation of electron propagation in aluminium using the proposed DCS are in good agreement with experimental data.
An improved theoretical value for Zsub(eff) for low-energy positron-hydrogen-molecule scattering
International Nuclear Information System (INIS)
Armour, E.A.G.; Baker, D.J.
1986-01-01
The value of Zsub(eff), the effective number of electrons per molecule available to the positron for annihilation, is calculated for low-energy positron-hydrogen-molecule scattering using a scattering wavefunction containing terms in which the positron-electron distance is included linearly as a factor. The results at very low energy are much closer to the experimental value than any that have been obtained previously. (author)
Electron scattering from the ground state of mercury
International Nuclear Information System (INIS)
Fursa, D.; Bray, I.
2000-01-01
Full text: Close-coupling calculations have been performed for electron scattering from the ground state of mercury. We have used non-relativistic convergent close-coupling computer code with only minor modifications in order to account for the most prominent relativistic effects. These are the relativistic shift effect and singlet-triplet mixing. Very good agreement with measurements of differential cross sections for elastic scattering and excitation of 6s6p 1 P state at all energies is obtained. It is well recognised that a consistent approach to electron scattering from heavy atoms (like mercury, with nuclear charge Z=80) must be based on a fully relativistic Dirac equations based technique. While development of such technique is under progress in our group, the complexity of the problem ensures that results will not be available in the near future. On other hand, there is considerable interest in reliable theoretical results for electron scattering from heavy atoms from both applications and the need to interpret existing experimental data. This is particularly the case for mercury, which is the major component in fluorescent lighting devices and has been the subject of intense experimental study since nineteen thirties. Similarly to our approach for alkaline-earth atoms we use a model of two valence electrons above an inert Hartree-Fock core to describe the mercury atom. Note that this model does not account for any core excited states which are present in the mercury discrete spectrum. The major effect of missing core-excited states is substantial underestimation of the static dipole polarizability of the mercury ground state (34 a.u.) and consequent underestimation of the forward scattering elastic cross sections. We correct for this by adding in the scattering calculations a phenomenological polarization potential. In order to obtain correct ground state ionization energy for mercury one has to account for the relativistic shift effect. We model this
International Nuclear Information System (INIS)
Miyazaki, T.; Kinugawa, K.; Eguchi, M.; Guedes, S.M.L.
1977-01-01
Selective hydrogen atom abstraction reaction by H atoms, has been found in Isobutane, 2,2,3,3-tetramethylbutane(TMB), cyclopropane matrices besides neopentane matrix. The selective hydrogen atom abstraction reaction in neopentane-isobutane mixture is affected by the difference of kinetic energies of H atoms. The reaction occurs more favorably with decreasing the kinetic energy of H atoms. Competitive reaction between c-C 6 H 12 and Hi for H atoms has been studied in the radiolysis and photolysis of neo-C 5 H 12 HI mixture at 77 K. The rate constants of these reactions in neopentane matrix are quite different from these of thermal H atom reaction, but similar to those of hot H atom reaction. Importance of the selective hydrogen atom abstraction reaction by H atoms is pointed out in the radical formation in the radiolysis of pure TMB at 77 K [pt
Energy dependence of the ionization of highly excited atoms by collisions with excited atoms
International Nuclear Information System (INIS)
Shirai, T.; Nakai, Y.; Nakamura, H.
1979-01-01
Approximate analytical expressions are derived for the ionization cross sections in the high- and low-collision-energy limits using the improved impulse approximation based on the assumption that the electron-atom inelastic-scattering amplitude is a function only of the momentum transfer. Both cases of simultaneous excitation and de-excitation of one of the atoms are discussed. The formulas are applied to the collisions between two excited hydrogen atoms and are found very useful for estimating the cross sections in the wide range of collisions energies
Determination of the negatively charged pion-proton scattering length from pionic hydrogen
Ericson, Torleif Eric Oskar; Wycech, S
2003-01-01
We derive a closed, model independent, expression for the electromagnetic correction factor to the hadronic scattering length extracted from a hydrogenic atom with an extended charge and in the limit of a short ranged hadronic interaction to terms of order ((alpha)**2)(log(alpha)) in the limit of a non-relativistic approach. A hadronic negatively charged pion-proton scattering length of 0.0870(5), in units of inverse charged pion-mass, is deduced, leading to a pion-nucleon coupling constant from the GMO relation equals to 14.00(19).
International Nuclear Information System (INIS)
Ketkar, S.N.
1984-01-01
During the course of this work experiments were undertaken to measure the scattering cross-sections for high energy electrons scattering from various target systems. The experiments can be broadly classified into two categories, one dealing with rather small systems and the other dealing with large systems (at least in the view of physicists). Although the experimental aspects, in so much as the experimental measurement of the intensities of the scattered electron is concerned, is the same for both the cases the motivation for performing the experiment is totally different. In the first case, simple atomic and molecular target systems, namely He, H 2 and D 2 , are used. For such systems, good theoretical framework is available and critical comparisons of experimental cross sections are made with theoretical predictions. Attention is focussed mainly at small momentum transfer (up to 10A -1 ), and correlation and binding effects are studied. In the second case, somewhat larger molecular systems, namely naphthalene, anthraquinone, anthracene and dichromium tetraacetate are used. For such systems attention is focused at large momentum transfer (from 10 to 25 A -1 ) to obtain structural information about the molecules
Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling.
Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco
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.
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.
On the additivity of scattering phases in collisions of electrons on endohedrals
International Nuclear Information System (INIS)
Amusia, M Ya; Chernysheva, L V
2015-01-01
It is demonstrated that an inner atom, either Ne or Ar, qualitatively affects the electron scattering phases upon an endohedral, in spite of the fact that the fullerene consists of 60 carbon atoms, while the atom staffed inside is only one. Calculations are performed in the one-electron Hartree-Fock (HF) and random phase approximation with exchange (RPAE) for the inner atom while the fullerenes shell is substituted by static potential without and with the polarization potential. The total endohedral scattering phase is a sum of atomic, Ne or Ar, and fullerenes C 60 phases, contrary to the intuitive assumption that the total phases on C 60 and Ne@C 60 or Ar@C 60 has to be the same. (paper)
Fast electron and X-ray scattering as a tool to study target's structure
International Nuclear Information System (INIS)
Amusia, M.Ya.
2007-01-01
We concentrate on several relatively new aspects of the study of fast electron and X-ray scattering by atoms and atom-like objects, namely endohedral atoms and fullerenes. However, main attention is given to fast charge particle scattering. We show that the corresponding cross-sections, being expressed via so-called generalized oscillator strengths (GOS), give information on the electronic structure of the target and on the role of electron correlations in it. We consider what sort of information became available when analyzing the dependence of GOS upon their multipolarity, transferred momentum q and energy ω. To obtain theoretical results, we employ both the one-electron Hartree-Fock approximation and account for the multi-electron correlation in the target, using the random phase approximation with exchange. We demonstrate the role of non-dipole corrections in the small-angle fast-electron inelastic scattering. There dipole contribution dominates while non-dipole corrections can be considerably and controllably enhanced as compared to the case of low and medium energy photoionization. We show also that analyses of GOS for discrete level excitations permit to clarify their multipolarity. The results of calculations of Compton excitation and ionization cross-sections are presented. Attention is given to cooperative effects in inelastic fast electron-atom scattering that results in directed motion of the secondary electrons, a phenomenon that is similar to 'drag currents' in photoionization. We demonstrate how one should derive GOS for endohedral atoms, e.g. A-C 60 and what is the additional information that can be obtained from corresponding GOS. Most of discussions are illustrated by the results of concrete calculations
International Nuclear Information System (INIS)
Sellin, I.A.; Elston, S.B.
1983-01-01
A final technical narrative is given of progress and results obtained during the period August 1, 1979 through September 30, 1983 in a project designed to test existing theories of electron capture to continuum states of fully stripped nuclei traversing atomic hydrogen targets. 5 references
Electron transfer in gas surface collisions
International Nuclear Information System (INIS)
Wunnik, J.N.M. van.
1983-01-01
In this thesis electron transfer between atoms and metal surfaces in general is discussed and the negative ionization of hydrogen by scattering protons at a cesiated crystalline tungsten (110) surface in particular. Experimental results and a novel theoretical analysis are presented. In Chapter I a theoretical overview of resonant electron transitions between atoms and metals is given. In the first part of chapter II atom-metal electron transitions at a fixed atom-metal distance are described on the basis of a model developed by Gadzuk. In the second part the influence of the motion of the atom on the atomic charge state is incorporated. Measurements presented in chapter III show a strong dependence of the fraction of negatively charged H atoms scattered at cesiated tungsten, on the normal as well as the parallel velocity component. In chapter IV the proposed mechanism for the parallel velocity effect is incorporated in the amplitude method. The scattering process of protons incident under grazing angles on a cesium covered surface is studied in chapter V. (Auth.)
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}.
Low energy electron scattering from fuels
International Nuclear Information System (INIS)
Lopes, M. Cristina A.; Silva, Daniel G.M.; Coelho, Rafael F.; Duque, Humberto V.; Santos, Rodrigo R. dos; Ribeiro, Thiago M.
2011-01-01
Full text. Accurate and precise values of absolute total cross section (TCS) represent important information in many scientific and technological applications. In our case, for example, we are motivated to provide such information for electron-fuel collision processes which are specifically relevant to modeling spark ignition in alcohol-fuelled internal combustion engines. Many electron scattering TCS measurements are presently available for a diverse range of atomic and molecular targets. However, lack of data for important bio-molecular targets still remains. Disagreements between the available TCS data for the alcohols have prompted several studies of electron scattering collision of slow electrons with these molecules which are currently important in applications as bio- fuels. This relevance, which has attracted much attention, has been one of the subjects of a recent collaboration between experimental and theoretical groups in the USA and Brazil. Recently this collaboration reported first measurements and calculations of differential cross sections for elastic low-energy (rotationally unresolved) electron scattering by several primary alcohols. In this work we address methanol and ethanol TCSs at low energy range and report additional studies of resonant structure in ethanol using the detection of metastable states produced by electron impact excitation with high energy resolution. We have recently constructed a TCS apparatus in our laboratory at Universidade Federal de Juiz de Fora, Brazil, based on the well-known linear transmission technique. The experimental setup is based on the measurement of the attenuation of a collimated electron beam through a gas cell containing the atoms or molecules to be studied at a given pressure. It consists essentially of an electron gun, a gas cell and an electron energy analyzer composed of an array of decelerating electrostatic lenses, a cylindrical dispersive 127o analyzer and a Faraday cup. To our knowledge, there exist
Low energy electron scattering from fuels
Energy Technology Data Exchange (ETDEWEB)
Lopes, M. Cristina A.; Silva, Daniel G.M.; Coelho, Rafael F.; Duque, Humberto V.; Santos, Rodrigo R. dos; Ribeiro, Thiago M. [Universidade Federal de Juiz de Fora (UFJF), MG (Brazil). Dept. de Fisica; Yates, Brent; Hong, Ling; Khakoo, Murtadha A. [California State University at Fullerton, CA (US). Physics Department; Bettega, Marcio H.F. [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil). Dept. de Fisica; Costa, Romarly F. da [Universidade Federal do ABC (UFABC), Santo Andre, SP (Brazil). Centro de Ciencias Naturais e Humanas; Lima, Marco A.P. [Laboratorio Nacional de Ciencia e Tecnologia do Bioetanol (CTBE/CNPEM), Campinas, SP (Brazil)
2011-07-01
Full text. Accurate and precise values of absolute total cross section (TCS) represent important information in many scientific and technological applications. In our case, for example, we are motivated to provide such information for electron-fuel collision processes which are specifically relevant to modeling spark ignition in alcohol-fuelled internal combustion engines. Many electron scattering TCS measurements are presently available for a diverse range of atomic and molecular targets. However, lack of data for important bio-molecular targets still remains. Disagreements between the available TCS data for the alcohols have prompted several studies of electron scattering collision of slow electrons with these molecules which are currently important in applications as bio- fuels. This relevance, which has attracted much attention, has been one of the subjects of a recent collaboration between experimental and theoretical groups in the USA and Brazil. Recently this collaboration reported first measurements and calculations of differential cross sections for elastic low-energy (rotationally unresolved) electron scattering by several primary alcohols. In this work we address methanol and ethanol TCSs at low energy range and report additional studies of resonant structure in ethanol using the detection of metastable states produced by electron impact excitation with high energy resolution. We have recently constructed a TCS apparatus in our laboratory at Universidade Federal de Juiz de Fora, Brazil, based on the well-known linear transmission technique. The experimental setup is based on the measurement of the attenuation of a collimated electron beam through a gas cell containing the atoms or molecules to be studied at a given pressure. It consists essentially of an electron gun, a gas cell and an electron energy analyzer composed of an array of decelerating electrostatic lenses, a cylindrical dispersive 127o analyzer and a Faraday cup. To our knowledge, there exist
Electron Charged Graphite-based Hydrogen Storage Material
Energy Technology Data Exchange (ETDEWEB)
Dr. Chinbay Q. Fan; D Manager
2012-03-14
The electron-charge effects have been demonstrated to enhance hydrogen storage capacity using materials which have inherent hydrogen storage capacities. A charge control agent (CCA) or a charge transfer agent (CTA) was applied to the hydrogen storage material to reduce internal discharge between particles in a Sievert volumetric test device. GTI has tested the device under (1) electrostatic charge mode; (2) ultra-capacitor mode; and (3) metal-hydride mode. GTI has also analyzed the charge distribution on storage materials. The charge control agent and charge transfer agent are needed to prevent internal charge leaks so that the hydrogen atoms can stay on the storage material. GTI has analyzed the hydrogen fueling tank structure, which contains an air or liquid heat exchange framework. The cooling structure is needed for hydrogen fueling/releasing. We found that the cooling structure could be used as electron-charged electrodes, which will exhibit a very uniform charge distribution (because the cooling system needs to remove heat uniformly). Therefore, the electron-charge concept does not have any burden of cost and weight for the hydrogen storage tank system. The energy consumption for the electron-charge enhancement method is quite low or omitted for electrostatic mode and ultra-capacitor mode in comparison of other hydrogen storage methods; however, it could be high for the battery mode.
Correlation in atomic scattering
International Nuclear Information System (INIS)
McGuire, J.H.
1987-01-01
Correlation due to the Coulomb interactions between electrons in many-electron targets colliding with charged particles is formulated, and various approximate probability amplitudes are evaluated. In the limit that the electron-electron, 1/r/sub i//sub j/, correlation interactions are ignored or approximated by central potentials, the independent-electron approximation is obtained. Two types of correlations, or corrections to the independent-electron approximation due to 1/r/sub i//sub j/ terms, are identified: namely, static and scattering correlation. Static correlation is that contained in the asymptotic, e.g., bound-state, wave functions. Scattering correlation, arising from correlation in the scattering operator, is new and is considered in some detail. Expressions for a scattering correlation amplitude, static correlation or rearrangement amplitude, and independent-electron or direct amplitude are derived at high collision velocity and compared. At high velocities the direct and rearrangement amplitudes dominate. At very high velocities, ν, the rearrangement amplitude falls off less rapidly with ν than the direct amplitude which, however, is dominant as electron-electron correlation tends to zero. Comparisons with experimental observations are discussed
Atomic hydrogen storage method and apparatus
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.
Incoherent imaging using dynamically scattered coherent electrons
International Nuclear Information System (INIS)
Nellist, P.D.; Pennycook, S.J.
1999-01-01
We use a Bloch wave approach to show that, even for coherent dynamical scattering from a stationary lattice with no absorption, annular dark-field imaging in a scanning transmission electron microscope gives a direct incoherent structure image of the atomic-column positions of a zone-axis-aligned crystal. Although many Bloch waves may be excited by the probe, the detector provides a filtering effect so that the 1s-type bound states are found to dominate the image contrast for typical experimental conditions. We also find that the column intensity is related to the transverse kinetic energy of the 1s states, which gives atomic number, Z, contrast. The additional effects of phonon scattering are discussed, in particular the reasons why phonon scattering is not a prerequisite for transverse incoherence. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)
Quantum-Classical Connection for Hydrogen Atom-Like Systems
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…
Charge-state distribution of MeV He ions scattered from the surface atoms
International Nuclear Information System (INIS)
Kimura, Kenji; Ohtsuka, Hisashi; Mannami, Michihiko
1993-01-01
The charge-state distribution of 500-keV He ions scattered from a SnTe (001) surface has been investigated using a new technique of high-resolution high-energy ion scattering spectroscopy. The observed charge-state distribution of ions scattered from the topmost atomic layer coincides with that of ions scattered from the subsurface region and does not depend on the incident charge state but depends on the exit angle. The observed exit-angle dependence is explained by a model which includes the charge-exchange process with the valence electrons in the tail of the electron distribution at the surface. (author)
Giant resonance phenomena in the electron impact ionization of heavy atoms and ions
International Nuclear Information System (INIS)
Younger, S.M.
1986-01-01
Heavy atoms and ions offer an interesting opportunity to study atomic physics in a region where the atomic structure is dominated by the interelectronic interactions. One illustration of this is the profound term dependence of atomic orbitals for certain configurations of heavy atoms and ions. The appearance of giant scattering resonances in the cross sections for ionization of heavy atoms by electron impact is a manifestation of resonance behavior. Such resonant structures arise from the double well nature of the scattering potential and have recently been identified in the cross sections for the electron impact ionization of several xenon-like ions. The results of calculations showing effects for a variety of other ions are summarized. 7 refs., 4 figs
Exotic atoms. Technical progress report
International Nuclear Information System (INIS)
Kunselman, R.
1994-01-01
The experiments use a variety of hydrogen isotopic mixtures to form solid targets for muons to produce muonic hydrogen isotope atoms that escape into vacuum. The method relies on transfer of the muon from a proton to either a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections (RT effect), and are emitted from the surface of the layer. A second solid hydrogen isotopic target is produced downstream on which the muonic hydrogen atom can react. Measurements which detect decay electrons, muonic x-rays, and fusion products have been used to study the processes of energy dependence of transfer, production rates, and muon molecular formation. The processes include muon catalyzed fusion of muonic tritium with deuterium which is the most possible candidate for energy production fusion. Our interest is the nuclear physics reaction rates and to use the muonic hydrogen isotopes in vacuum for energy level measurements. The method uses time of flight and is reminiscent of double scattering experiments. Two other experiments are in the development stages. First to measure the energy dependence of the Ramsauer-Townsend cross section in tritium where it has not been measured. The measurements would be compared to deuterium and calculations. Second, kaonic atoms, hypernuclei, and kaon-nucleon scattering at DAPHNE
International Nuclear Information System (INIS)
Fargher, H.E.; Roberts, M.J.
1983-01-01
Simplified versions of the second-order Born and Faddeev-Watson approximations are applied to the excitation of the n=2 levels of atomic hydrogen by the impact of 54.4 eV electrons. The theories are compared with the measurements of differential cross sections and angular correlation parameters. The results indicate that the Born approximation is better at low angles of scattering but that the Faddeev-Watson approximation is better at high angles. The importance of the phases of the two-body T matrices in the Faddeev-Watson approximation is illustrated. (author)
Enhancing atom densities in solid hydrogen by isotopic substitution
International Nuclear Information System (INIS)
Collins, G.W.; Souers, P.C.; Mapoles, E.R.; Magnotta, F.
1991-01-01
Atomic hydrogen inside solid H 2 increases the energy density by 200 MegaJoules/m 3 , for each percent mole fraction stored. How many atoms can be stored in solid hydrogen? To answer this, we need to know: (1) how to produce and trap hydrogen atoms in solid hydrogen, (2) how to keep the atoms from recombining into the ground molecular state, and (3) how to measure the atom density in solid hydrogen. Each of these topics will be addressed in this paper. Hydrogen atoms can be trapped in solid hydrogen by co-condensing atoms and molecules, external irradiation of solid H 2 , or introducing a radioactive impurity inside the hydrogen lattice. Tritium, a heavy isotope of hydrogen, is easily condensed as a radioactive isotopic impurity in solid H 2 . Although tritium will probably not be used in future rockets, it provides a way of applying a large, homogenious dose to solid hydrogen. In all of the data presented here, the atoms are produced by the decay of tritium and thus knowing how many atoms are produced from the tritium decay in the solid phase is important. 6 refs., 6 figs
Stripping scattering of fast atoms on surfaces of metal-oxide crystals and ultrathin films
International Nuclear Information System (INIS)
Blauth, David
2010-01-01
In the framework of the present dissertation the interactions of fast atoms with surfaces of bulk oxides, metals and thin films on metals were studied. The experiments were performed in the regime of grazing incidence of atoms with energies of some keV. The advantage of this scattering geometry is the high surface sensibility and thus the possibility to determine the crystallographic and electronic characteristics of the topmost surface layer. In addition to these experiments, the energy loss and the electron emission induced by scattered projectiles was investigated. The energy for electron emission and exciton excitation on Alumina/NiAl(110) and SiO 2 /Mo(112) are determined. By detection of the number of projectile induced emitted electrons as function of azimuthal angle for the rotation of the target surface, the geometrical structure of atoms forming the topmost layer of different adsorbate films on metal surfaces where determined via ion beam triangulation. (orig.)
Electron capture in collisions of S{sup 4+} with atomic hydrogen
Energy Technology Data Exchange (ETDEWEB)
Stancil, P.C. [Department of Physics and Astronomy, University of Georgia, Athens, GA (United States)]. E-mail: stancil@physast.uga.edu; Turner, A.R. [Department of Chemistry, University of Liverpool, Liverpool (United Kingdom)]. E-mail: art@liv.ac.uk; Cooper, D.L. [Department of Chemistry, University of Liverpool, Liverpool (United Kingdom)]. E-mail: dlc@liv.ac.uk; Schultz, D.R. [Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN (United States)]. E-mail: schultz@mail.phy.ornl.gov; Rakovic, M.J. [Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN (United States)]. E-mail: milun@mail.phy.ornl.gov; Fritsch, W. [Abteilung Theoretische Physik, Hahn-Meitner-Institut Berlin, Berlin (Germany)]. E-mail: fritsch@hmi.de; Zygelman, B. [Department of Physics, University of Nevada, Las Vegas, NV (United States)]. E-mail: bernard@physics.unlv.edu
2001-06-28
Charge transfer processes due to collisions of ground state S{sup 4+}(3s{sup 2} {sup 1}S) ions with atomic hydrogen are investigated for energies between 1 meV u{sup -1} and 10 MeV u{sup -1} using the quantum mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC) and continuum distorted wave methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially stripped S{sup 3+} excited classical states. Hydrogen target isotope effects are explored and rate coefficients for temperatures between 100 and 10{sup 6} K are also presented. (author)
Precision spectroscopy of the 2S-4P transition in atomic hydrogen
Maisenbacher, Lothar; Beyer, Axel; Matveev, Arthur; Grinin, Alexey; Pohl, Randolf; Khabarova, Ksenia; Kolachevsky, Nikolai; Hänsch, Theodor W.; Udem, Thomas
2017-04-01
Precision measurements of atomic hydrogen have long been successfully used to extract fundamental constants and to test bound-state QED. However, both these applications are limited by measurements of hydrogen lines other than the very precisely known 1S-2S transition. Moreover, the proton r.m.s.charge radius rp extracted from electronic hydrogen measurements currently disagrees by 4 σ with the much more precise value extracted from muonic hydrogen spectroscopy. We have measured the 2S-4P transition in atomic hydrogen using a cryogenic beam of hydrogen atoms optically excited to the initial 2S state. The first order Doppler shift of the one-photon 2S-4P transition is suppressed by actively stabilized counter-propagating laser beams and time-of-flight resolved detection. Quantum interference between excitation paths can lead to significant line distortions in our system. We use an experimentally verified, simple line shape model to take these distortions into account. With this, we can extract a new value for rp and the Rydberg constant R∞ with comparable accuracy as the combined previous H world data.
Atom-dimer scattering in a heteronuclear mixture with a finite intraspecies scattering length
Gao, Chao; Zhang, Peng
2018-04-01
We study the three-body problem of two ultracold identical bosonic atoms (denoted by B ) and one extra atom (denoted by X ), where the scattering length aB X between each bosonic atom and atom X is resonantly large and positive. We calculate the scattering length aad between one bosonic atom and the shallow dimer formed by the other bosonic atom and atom X , and investigate the effect induced by the interaction between the two bosonic atoms. We find that even if this interaction is weak (i.e., the corresponding scattering length aB B is of the same order of the van der Waals length rvdW or even smaller), it can still induce a significant effect for the atom-dimer scattering length aad. Explicitly, an atom-dimer scattering resonance can always occur when the value of aB B varies in the region with | aB B|≲ rvdW . As a result, both the sign and the absolute value of aad, as well as the behavior of the aad-aB X function, depends sensitively on the exact value of aB B. Our results show that, for a good quantitative theory, the intraspecies interaction is required to be taken into account for this heteronuclear system, even if this interaction is weak.
International Nuclear Information System (INIS)
Iwami, M.; Imura, T.; Hiraki, A.
1981-01-01
Nuclear elastic scattering (NES) of 100 MeV 3 He 2+ ions was used to determine the amount of hydrogen atoms in hydrogenated amorphous silicon film fabricated by reactive sputtering. The total amount of hydrogen in this film was determined to be (1.12 +- 0.1) x 10 22 cm -3 within the accuracy of approximately 10%. (author)
Joo, Ji Bong; Dillon, Robert; Lee, Ilkeun; Yin, Yadong; Bardeen, Christopher J; Zaera, Francisco
2014-06-03
The production of hydrogen from water with semiconductor photocatalysts can be promoted by adding small amounts of metals to their surfaces. The resulting enhancement in photocatalytic activity is commonly attributed to a fast transfer of the excited electrons generated by photon absorption from the semiconductor to the metal, a step that prevents deexcitation back to the ground electronic state. Here we provide experimental evidence that suggests an alternative pathway that does not involve electron transfer to the metal but requires it to act as a catalyst for the recombination of the hydrogen atoms made via the reduction of protons on the surface of the semiconductor instead.
International Nuclear Information System (INIS)
Dezhi, I.; Krumshtejn, Z.V.; Molnar, B.; Petrukhin, V.I.; Rybakov, V.N.; Suvorov, V.M.; Khorvat, D.; Tsisek, Z.; Yutlandov, I.A.
1980-01-01
Using the effect of electron shell state on π-meson capture by chemically bound hydrogen studied has been change of electron density in hydrogen atoms of water molecules bound into aquocomplexes. The fact of depression of π-meson capture probability by hydrogen of water in aquocomplexes has been established. The magnitudes of depression indicate essential decrease of electron density in a hydrogen atom of coordinated water. Interaction of ligands with oxygen-containing anions also essentially contributes to a magnitude of depression
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...
Radial Matrix Elements of Hydrogen Atom and the Correspondence ...
Indian Academy of Sciences (India)
R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22
Hydrogen excited states—radial matrix element—corres- ... atoms, its availability, production, its spectras, and importance in astrophysics (Dupree ... far away revolving lazily around in a slow orbit like a distant planet in the solar system. As the electron orbit diameter grows rapidly, its energy also decreases rapidly. Currently ...
Energy Technology Data Exchange (ETDEWEB)
Czerwinski, Andrzej; Valenzuela, Francisco [Peptides International Inc., 11621 Electron Drive, Louisville, KY 40299 (United States); Afonine, Pavel [Lawrence Berkeley National Laboratory, One Cyclotron Road, Building 64R0121, Berkeley, CA 94720 (United States); Dauter, Miroslawa, E-mail: dauter@anl.gov [Basic Research Program, SAIC-Frederick Inc., Synchrotron Radiation Research Section, MCL, NCI, Argonne National Laboratory, Biosciences Division, Building 202, Argonne, IL 60439 (United States); Dauter, Zbigniew [Synchrotron Radiation Research Section, MCL, NCI, Argonne National Laboratory, Biosciences Division, Building 202, Argonne, IL 60439 (United States); Peptides International Inc., 11621 Electron Drive, Louisville, KY 40299 (United States)
2010-12-01
The title compound, C{sub 23}H{sub 26}F{sub 2}N{sub 2}O{sub 4}, is a dipeptidic inhibitor of γ-secretase, one of the enzymes involved in Alzheimer’s dis@@ease. The mol@@ecule adopts a compact conformation, without intra@@molecular hydrogen bonds. In the crystal structure, one of the amide N atoms forms the only inter@@molecular N—H⋯O hydrogen bond; the second amide N atom does not form hydrogen bonds. High-resolution synchrotron diffraction data permitted the unequivocal location and refinement without restraints of all H atoms, and the identification of the characteristic shift of the amide H atom engaged in the hydrogen bond from its ideal position, resulting in a more linear hydrogen bond. Significant residual densities for bonding electrons were revealed after the usual SHELXL refinement, and modeling of these features as additional inter@@atomic scatterers (IAS) using the program PHENIX led to a significant decrease in the R factor from 0.0411 to 0.0325 and diminished the r.m.s. deviation level of noise in the final difference Fourier map from 0.063 to 0.037 e Å{sup −3}.
Ionization of one-electron oxygen and fluorine projectiles by molecular hydrogen
International Nuclear Information System (INIS)
Tipping, T.N.; Sanders, J.M.; Hall, J.; Shinpaugh, J.L.; Lee, D.H.; McGuire, J.H.; Richard, P.
1988-01-01
Cross sections for projectile ionization have been measured for hydrogenlike oxygen and fluorine ions incident on a molecular-hydrogen target over a projectile energy range of 0.5--2.5 MeV/amu. The experimental cross sections are compared to the plane-wave Born approximation (PWBA) and to the Glauber-approximation cross sections all of which were calculated for atomic hydrogen and multiplied by 2. The PWBA calculations have a projectile energy dependence similar to the measured cross sections but slightly underestimate them. The Glauber approximation also underestimates the measured projectile-ionization cross sections when the hydrogen target electrons are neglected, while it overestimates the measured cross sections when the effects of the hydrogen target electrons are included. The measured projectile-ionization cross sections for hydrogenlike ions incident on molecular hydrogen are approximately a factor of 2 smaller than previously reported projectile-ionization cross sections for hydrogenlike ions incident on helium. No cross sections are available for atomic hydrogen in this velocity and ion-charge regime
Significance of matrix diagonalization in modelling inelastic electron scattering
Energy Technology Data Exchange (ETDEWEB)
Lee, Z. [University of Ulm, Ulm 89081 (Germany); Hambach, R. [University of Ulm, Ulm 89081 (Germany); University of Jena, Jena 07743 (Germany); Kaiser, U.; Rose, H. [University of Ulm, Ulm 89081 (Germany)
2017-04-15
Electron scattering is always applied as one of the routines to investigate nanostructures. Nowadays the development of hardware offers more and more prospect for this technique. For example imaging nanostructures with inelastic scattered electrons may allow to produce component-sensitive images with atomic resolution. Modelling inelastic electron scattering is therefore essential for interpreting these images. The main obstacle to study inelastic scattering problem is its complexity. During inelastic scattering, incident electrons entangle with objects, and the description of this process involves a multidimensional array. Since the simulation usually involves fourdimensional Fourier transforms, the computation is highly inefficient. In this work we have offered one solution to handle the multidimensional problem. By transforming a high dimensional array into twodimensional array, we are able to perform matrix diagonalization and approximate the original multidimensional array with its twodimensional eigenvectors. Our procedure reduces the complicated multidimensional problem to a twodimensional problem. In addition, it minimizes the number of twodimensional problems. This method is very useful for studying multiple inelastic scattering. - Highlights: • 4D problems are involved in modelling inelastic electron scattering. • By means of matrix diagonalization, the 4D problems can be simplified as 2D problems. • The number of 2D problems is minimized by using this approach.
Tungsten deposition by hydrogen-atom reaction with tungsten hexafluoride
International Nuclear Information System (INIS)
Lee, W.W.
1991-01-01
Using gaseous hydrogen atoms with WF 6 , tungsten atoms can be produced in a gas-phase reaction. The atoms then deposit in a near-room temperature process, which results in the formation of tungsten films. The W atoms (10 10 -10 11 /cm 3 ) were measured in situ by atomic absorption spectroscopy during the CVD process. Deposited W films were characterized by Auger electron spectroscopy, Rutherford backscattering, and X-ray diffraction. The surface morphology of the deposited films and filled holes was studied using scanning electron microscopy. The deposited films were highly adherent to different substrates, such as Si, SiO 2 , Ti/Si, TiN/Si and Teflon. The reaction mechanism and kinetics were studied. The experimental results indicated that this method has three advantages compared to conventional CVD or PECVD: (1) film growth occurs at low temperatures; (2) deposition takes place in a plasma-free environment; and (3) a low level of impurities results in high-quality adherent films
Electronic and atomic impacts on large clusters
International Nuclear Information System (INIS)
Gspann, J.
1982-01-01
Describing first the generation and properties of molecular beams of large Van der Waals clusters such as speed distribution, cluster size distribution, and internal temperature of the clusters, the review then features the results of electronic impacts on large clusters: metastable electronic cluster excitations, ejection of positive cluster ions of less than 100 atoms from much larger parent clusters, and ionization of the large clusters. Atomic impacts at thermal energies are treated with respect to the scattering cross section of the clusters, their drag coefficient in free molecular flow, and the peculiarities of impacts on helium clusters of either isotope. (Auth.)
Model study in chemisorption: atomic hydrogen on beryllium clusters
International Nuclear Information System (INIS)
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 22 cluster are discussed
Laser diagnostics of atomic hydrogen and oxygen production in rf and microwave plasma discharges
International Nuclear Information System (INIS)
Preppernau, B.L.
1993-01-01
The research for this thesis involved the application of two-photon allowed laser-induced fluorescence (TALIF) to the study of atomic hydrogen and oxygen production in industrial scale radio-frequency and microwave plasma discharge apparatus. Absolute atomic hydrogen concentration profiles were measured in a Gaseous Electronics Conference Reference Cell installed at Wright-Patterson AFB, Ohio operating with a simple H 2 discharge. Two-dimensional atomic hydrogen concentration profiles were also measured in an ASTEX HPMM microwave plasma diamond deposition reactor during actual diamond growth. In addition absolute atomic oxygen concentrations were measured in the ASTEX system. Particular attention as paid to refining the concentration calibration technique and in determining a correction to account for the collisional quenching of excited state fluorescence in high pressure gases
Newly appreciated roles for electrons in ion-atom collisions
International Nuclear Information System (INIS)
Sellin, I.A.
1990-01-01
Since the previous Debrecen workshop on High-Energy Ion-Atom Collisions there have been numerous experiments and substantial theoretical developments in the fields of fast ion-atom and ion- solid collisions concerned with explicating the previously largely underappreciated role of electrons as ionizing and exciting agents in such collisions. Examples to be discussed include the double electron ionization problem in He; transfer ionization by protons in He; double excitation in He; backward scattering of electrons in He; the role of electron-electron interaction in determining beta parameters for ELC; projectile K ionization by target electrons; electron spin exchange in transfer excitation; electron impact ionization in crystal channels; resonant coherent excitation in crystal channels; excitation and dielectronic recombination in crystal channels; resonant transfer and excitation; the similarity of recoil ion spectra observed in coincidence with electron capture vs. electron loss; and new research on ion-atom collisions at relativistic energies
Difference in x-ray scattering between metallic and non-metallic liquids due to conduction electrons
International Nuclear Information System (INIS)
Chihara, Junzo
1987-01-01
X-ray scattered intensity from a liquid metal as an electron-ion mixture is described using the structure factors, which are exactly expressed in terms of the static and dynamic direct correlation functions. This intensity for a metal is shown to differ from the usual scattered intensity from a non-metal in two points: the atomic form factor and the incoherent (Compton) scattering factor. It is shown that the valence electron form factor, which constitutes the atomic form factor in a liquid metal, leads to a determination of the electron-electron and electron-ion structure factors by combining the ionic structure factor. It is also shown that a part of the electron structure factor, which appears as the incoherent x-ray scattering, is usually approximated as the electron structure factor of the jellium model in the case of a simple metal. As a by-product, the x-ray scattered intensity from a crystalline metal and the inelastic scattering from a liquid metal are given by taking account of the presence of conduction electrons. In this way, we clarify some confusion which appeared in the proposal by Egelstaff et al for extracting the electron-electron correlation function in a metal from x-ray and neutron scattering experiments. A procedure to extract the electron-electron and electron-ion structure factors in a liquid metal is proposed on the basis of formula for scattered intensity derived here. (author)
Elastic and inelastic photon scattering on the atomic nuclei
International Nuclear Information System (INIS)
Piskarev, I.M.
1982-01-01
Works on investigation of elastic and inelastic scattering of photons on heavy and intermediate nuclei are briefly reviewed. Theoretical problems of nuclear and electron Tompson, Releev and Delbrueck scatterings as well as nuclear resonance scattering are briefly discussed. It is shown that differential cross section of coherent elastic scattering is expressed by means of partial amplitudes of shown processes. Experimental investigations on elastic scattering in the region of threshold energies of photonucleon reactions are described. Problems of theoretical description of elastic scattering in different variants of collective models are considered. Discussed are works, investigating channels of inelastic photon scattering with excitation of nuclear Raman effect. It is noted that to describe channels of inelastic photon scattering it is necessary to use models, that correctly regard the microscopic structure of giant resonance levels to obtain information on the nature of these levels. Investigations of processes of photon elastic and inelastic scattering connected with fundamental characteristics of atomic nucleus, permit to obtain valuable spectroscopic information on high-lying levels of nucleus. Detail investigation of photon scattering in a wide range of energies is necessary [ru
Atomic form factors, incoherent scattering functions, and photon scattering cross sections
International Nuclear Information System (INIS)
Hubbell, J.H.; Veigele, W.J.; Briggs, E.A.; Brown, R.T.; Cromer, D.T.; Howerton, R.J.
1975-01-01
Tabulations are presented of the atomic form factor, F (α,Z), and the incoherent scattering function, S (x,Z), for values of x (=sin theta/2)/lambda) from 0.005 A -1 to 10 9 A -1 , for all elements A=1 to 100. These tables are constructed from available state-of-the-art theoretical data, including the Pirenne formulas for Z=1, configuration-into action results by Brown using Brown-Fontana and Weiss correlated wavefunctions for Z=2 to 6 non-relativistic Hartree-Fock results by Cromer for Z=7 to 100 and a relativistic K-shell analytic expression for F (x,Z) by Bethe Levinger for x>10 A -1 for all elements Z=2 to 100. These tabulated values are graphically compared with available photon scattering angular distribution measurements. Tables of coherent (Rayleigh) and incoherent (Compton) total scattering cross sections obtained by nummerical integration over combinations of F 2 (x,Z) with the Thomson formula and S (x,Z) with the Klum-Nishina Formual, respectively, are presented for all elements Z=1 to 100, for photon energies 100 eV (lambda=124 A) to 100 MeV (0.000124 A). The incoherent scattering cross sections also include the radiative and double-Compton corrections as given by Mork. Similar tables are presented for the special cases of terminally-bonded hydrogen and for the H 2 molecule, interpolated and extrapolated from values calculated by Stewart et al., and by Bentley and Stewart using Kolos-Roothaan wavefunctions
Quantum theory of scattering of channeled electrons and positrons in a crystal
International Nuclear Information System (INIS)
Bazylev, V.A.; Goloviznin, V.V.
1982-01-01
The quantum theory of elastic scattering of electrons and positrons on plane or axial channeling in a thin crystal is developed. The role of coherent (without phonon excitation) and incoherent scattering by atoms of the plane (chain) is investigated. It is shown that incoherent scattering which leads to dechanneling cannot be reduced to scattering by an isolated atom. Allowance for ordered arrangement of the atoms in the plane (chain) of the crystal leads to suppression of the motion levels. It is also shown that on movement of a particle along the plane in directions strongly differing from those of the principal axes, the scattering is incoherent and is determined by thermal vibrations of the nuclei. As the direction of the particle momentum approaches those of the principal axes, the role of coherent scattering without recoil by the crystal lattice nuclei increases and may become dicisive. The probability of large- angle scattering increases relatively in this case. Under certain conditions coherent scattering may become resonant [ru
Cascade Processes in Muonic Hydrogen Atoms
International Nuclear Information System (INIS)
Faifman, M. P.; Men'Shikov, L. I.
2001-01-01
The QCMC scheme created earlier for cascade calculations in heavy hadronic atoms of hydrogen isotopes has been modified and applied to the study of cascade processes in the μp muonic hydrogen atoms. The distribution of μp atoms over kinetic energies has been obtained and the yields of K-series X-rays per one stopped muon have been calculated.Comparison with experimental data indicated directly that for muonic and pionic atoms new types of non-radiative transitions are essential, while they are negligible for heavy (kaonic, antiprotonic, etc.) atoms. These processes have been considered and their probabilities have been estimated.
Hydrogen atom in phase space: the Wigner representation
International Nuclear Information System (INIS)
Praxmeyer, Ludmila; Mostowski, Jan; Wodkiewicz, Krzysztof
2006-01-01
The hydrogen atom is a fundamental exactly soluble system for which the Wigner function, being a quantum analogue of the joint probability distribution of position and momentum, is unknown. In this paper, we present an effective method of calculating the Wigner function, for all bound states of the nonrelativistic hydrogen atom. The formal similarity between the eigenfunctions of the nonrelativistic hydrogen atom in the momentum representation and the Klein-Gordon propagator has allowed the calculation of the Wigner function for an arbitrary bound state of the hydrogen atom, using a simple atomic integral as a generator. These Wigner functions for some low-lying states are depicted and discussed
Contribution of the Electron Scattering Process to the Broad Hα Wings
Directory of Open Access Journals (Sweden)
Sekeráš M.
2012-06-01
Full Text Available We modeled the extended wings of the OVI 1032, 1038 Å resonance lines and He II 1640 Å emission line in the spectra of Z And, AG Dra and V1016 Cyg by the electron scattering process. By this way we determined the electron temperature and the electron optical depth of the layer of electrons, through which the line photons are transferred in the direction of the observer. We derived an empirical relationship between the emission measure of the symbiotic nebula and the electron optical depth. This relationship allows us to distinguish the flux contribution in the broad Hα wings, which is due to the electron scattering and that produced by the Hα transition in the moving hydrogen plasma. For example, subtracting the electron scattering contribution from the Hα line profile leads to a reduction in the mass-loss rate by approximately 15 %.
Reaction of hydrogen atoms with acrylaldehyde
International Nuclear Information System (INIS)
Koda, Seiichiro; Nakamura, Kazumoto; Hoshino, Takashi; Hikita, Tsutomu
1978-01-01
The reaction of hydrogen atoms with acrylaldehyde was investigated in a fast flow reactor equipped with a time-of-flight type mass spectrometer under reduced pressure. Main reaction products were carbon monoxide, ethylene, ethane, methane, and propanal. Consideration of the distributions of the reaction products under various reaction conditions showed that hydrogen atoms attacked the C=C double bond, especially its inner carbon side under reduced pressure. Resulting hot radicals caused subsequent reactions. The relative value of the apparent bimolecular rate constant of the reaction against that of trans-2-butene with hydrogen atoms was 1.6+-0.2, which supported the above-mentioned initial reaction. (auth.)
X-ray holography with an atomic scatterer
Energy Technology Data Exchange (ETDEWEB)
Mityureva, A.A.; Smirnov, V.V., E-mail: valery_smirnov@mail.ru
2016-08-15
X-ray holography scheme with reference scatterer consisting of heavy atom as reference center and its link to an object consisting of several light atoms and using controlled variation of the alignment is represented. The scheme can reproduce an object in three dimensions with atomic resolution. The distorting factors of reconstruction are considered. - Highlights: • X-ray holography scheme with a reference wave formed by atomic scatterer. • 3D object reconstruction with atomic resolution from the set of holograms. • Simple formula for the distorting factor in reconstruction.
On the exchange of orbital angular momentum between twisted photons and atomic electrons
International Nuclear Information System (INIS)
Davis, Basil S; Kaplan, L; McGuire, J H
2013-01-01
We obtain an expression for the matrix element for scattering of a twisted (Laguerre–Gaussian profile) photon from a hydrogen atom. We consider photons incoming with an orbital angular momentum (OAM) of ℓħ, carried by a factor of e iℓϕ not present in a plane-wave or pure Gaussian profile beam. The nature of the transfer of +2ℓ units of OAM from the photon to the azimuthal atomic quantum number of the atom is investigated. We obtain simple formulas for these OAM flip transitions for elastic forward scattering of twisted photons when the photon wavelength λ is large compared with the atomic target size a, and small compared with the Rayleigh range z R , which characterizes the collimation length of the twisted photon beam. (paper)
Fast electron and X-ray scattering as a tool to study target's structure
Energy Technology Data Exchange (ETDEWEB)
Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); A.F. Ioffe Physical-Technical Institute, St. Petersburg 194021 (Russian Federation)], E-mail: amusia@vms.huji.ac.il
2007-06-15
We concentrate on several relatively new aspects of the study of fast electron and X-ray scattering by atoms and atom-like objects, namely endohedral atoms and fullerenes. However, main attention is given to fast charge particle scattering. We show that the corresponding cross-sections, being expressed via so-called generalized oscillator strengths (GOS), give information on the electronic structure of the target and on the role of electron correlations in it. We consider what sort of information became available when analyzing the dependence of GOS upon their multipolarity, transferred momentum q and energy {omega}. To obtain theoretical results, we employ both the one-electron Hartree-Fock approximation and account for the multi-electron correlation in the target, using the random phase approximation with exchange. We demonstrate the role of non-dipole corrections in the small-angle fast-electron inelastic scattering. There dipole contribution dominates while non-dipole corrections can be considerably and controllably enhanced as compared to the case of low and medium energy photoionization. We show also that analyses of GOS for discrete level excitations permit to clarify their multipolarity. The results of calculations of Compton excitation and ionization cross-sections are presented. Attention is given to cooperative effects in inelastic fast electron-atom scattering that results in directed motion of the secondary electrons, a phenomenon that is similar to 'drag currents' in photoionization. We demonstrate how one should derive GOS for endohedral atoms, e.g. A-C{sub 60} and what is the additional information that can be obtained from corresponding GOS. Most of discussions are illustrated by the results of concrete calculations.
Atomic scattering in the diffraction limit: electron transfer in keV Li+-Na(3s, 3p) collisions
International Nuclear Information System (INIS)
Poel, M van der; Nielsen, C V; Rybaltover, M; Nielsen, S E; Machholm, M; Andersen, N
2002-01-01
We measure angle differential cross sections (DCS) in Li + + Na → Li + Na + electron transfer collisions in the 2.7-24 keV energy range. We do this with a newly constructed apparatus which combines the experimental technique of cold target recoil ion momentum spectroscopy with a laser-cooled target. This setup yields a momentum resolution of 0.12 au, an order of magnitude better angular resolution than previous measurements on this system. This enables us to clearly resolve Fraunhofer-type diffraction patterns in the angle DCS. In particular, the angular width of the ring structure is given by the ratio of the de Broglie wavelength λ dB = 150 fm at a velocity v = 0.20 au and the effective atomic diameter for electron capture 2R = 20 au. Parallel AO and MO semiclassical coupled-channel calculations of the Na(3s, 3p) → Li(2s, 2p) state-to-state collision amplitudes have been performed, and quantum scattering amplitudes are derived by the eikonal method. The resulting angle-differential electron transfer cross sections and their diffraction patterns agree with the experimental level-to-level results over most scattering angles in the energy range
Atomic-resolution neutron holography
International Nuclear Information System (INIS)
Cser, L.; Toeroek, Gy.; Krexner, G.
2001-01-01
Atomic-resolution neutron holography can be realised by two different schemes. In the frame of the first approach a point-like source of slow neutrons is produced inside the investigated crystal. Due to the extremely large value of the incoherent-scattering cross-section of the proton, hydrogen atoms imbedded in a metal single-crystal lattice may serve as point-like sources when the sample is irradiated by a monochromatic beam of slow neutrons. The second approach utilizes the registration of the interference between the incident and scattered waves by means of a point-like detector inserted in the lattice of the crystal under investigation. In addition, neutron-induced electron holography is considered. The feasibility of these ideas is discussed. (orig.)
Scattering theory of molecules, atoms and nuclei
Canto, L Felipe
2012-01-01
The aim of the book is to give a coherent and comprehensive account of quantum scattering theory with applications to atomic, molecular and nuclear systems. The motivation for this is to supply the necessary theoretical tools to calculate scattering observables of these many-body systems. Concepts which are seemingly different for atomic/molecular scattering from those of nuclear systems, are shown to be the same once physical units such as energy and length are diligently clarified. Many-body resonances excited in nuclear systems are the same as those in atomic systems and come under the name
The use of neutron scattering to determine the functional structure of glycoside hydrolase.
Nakamura, Akihiko; Ishida, Takuya; Samejima, Masahiro; Igarashi, Kiyohiko
2016-10-01
Neutron diffraction provides different information from X-ray diffraction, because neutrons are scattered by atomic nuclei, whereas X-rays are scattered by electrons. One of the key advantages of neutron crystallography is the ability to visualize hydrogen and deuterium atoms, making it possible to observe the protonation state of amino acid residues, hydrogen bonds, networks of water molecules and proton relay pathways in enzymes. But, because of technical difficulties, less than 100 enzyme structures have been evaluated by neutron crystallography to date. In this review, we discuss the advantages and disadvantages of neutron crystallography as a tool to investigate the functional structure of glycoside hydrolases, with some examples. Copyright © 2016 Elsevier Ltd. All rights reserved.
Hydrogen atom moving across a magnetic field
International Nuclear Information System (INIS)
Lozovik, Yu.E.; Volkov, S.Yu.
2004-01-01
A hydrogen atom moving across a magnetic field is considered in a wide region of magnitudes of magnetic field and atom momentum. We solve the Schroedinger equation of the system numerically using an imaginary time method and find wave functions of the lowest states of atom. We calculate the energy and the mean electron-nucleus separation as a function of atom momentum and magnetic field. All the results obtained could be summarized as a phase diagram on the 'atom-momentum - magnetic-field' plane. There are transformations of wave-function structure at critical values of atom momentum and magnetic field that result in a specific behavior of dependencies of energy and mean interparticle separation on the atom momentum P. We discuss a transition from the Zeeman regime to the high magnetic field regime. A qualitative analysis of the complicated behavior of wave functions vs P based on the effective potential examination is given. We analyze a sharp transition at the critical momentum from a Coulomb-type state polarized due to atom motion to a strongly decentered (Landau-type) state at low magnetic fields. A crossover occurring at intermediate magnetic fields is also studied
International Nuclear Information System (INIS)
Radozycki, T.
1990-01-01
The properties of the virtual cloud around the hydrogen atom in the ground state are studied with the use of quantum field theory methods. The relativistic expression for the electromagnetic energy density around the atom, with the electron spin taken into account, is obtained. The distribution of the angular momentum contained in the cloud and the self-interaction kernel for the electrons bound in atom are also investigated. (author)
Energy Technology Data Exchange (ETDEWEB)
Bowman, M K; Kevan, L [Wayne State Univ., Detroit, Mich. (USA). Dept. of Chemistry
1977-01-01
The spin lattice relaxation of trapped electrons in aqueous and organic glasses and trapped hydrogen atoms in phosphoric acid glass has been directly studied as a function of temperature by the saturation recovery method. Below 50 to 100 K, the major spin lattice relaxation mechanism involves modulation of the electron nuclear dipolar (END) interaction with nuclei in the radical's environment by tunnelling of those nuclei between two or more positions. This relaxation mechanism occurs with high efficiency and has a characteristic linear temperature dependence. The tunnelling nuclei around trapped electrons do not seem to involve the nearest neighbor nuclei which are oriented by the electron in the process of solvation. Instead the tunnelling nuclei typically appear to be next nearest neighbors to the trapped electron. The identities of the tunnelling nuclei have been deduced by isotopic substitution and are attributed to: Na in 10 mol dm/sup -3/ NaOH aqueous glass, ethyl protons in ethanol glass, methyl protons in methanol glass and methyl protons in MTHF glass. For trapped hydrogen atoms in phosphoric acid, the phosphorus nuclei appear to be the effective tunnelling nuclei. Below approximately 10 K the spin lattice relaxation is dominated by a temperature independent cross relaxation term for H atoms in phosphoric acid glass and for electrons in 10 mol dm/sup -3/ NaOH aqueous glass, but not for electrons in organic glasses. This is compared with recent electron-electron double resonance studies of cross relaxation in these glasses. The spin lattice relaxation of O/sup -/ formed in 10 mol dm/sup -3/ NaOH aqueous glass was also studied and found to be mainly dominated by a Raman process with an effective Debye temperature of about 100 K.
International Nuclear Information System (INIS)
Catalan, G.; Roberts, M.J.
1979-01-01
A form of the off-shell Coulomb T matrix, which has a well defined on-shell limit, is used in the Faddeev-Watson multiple-scattering expansion for a direct three-body collision process. Using the excitation of atomic hydrogen by electron impact as an example, approximations to the second-order terms, which are valid for high momentum transfers of the incident electron, are derived. It is shown how the resulting asymptotic behaviour of the second-order Faddeev-Watson approximation is related to the high momentum transfer limit of the second Born approximation. The results are generalised to the excitation of more complex atoms. The asymptotic forms of the Faddeev-Watson and Born approximations are compared with other theories and with measurements of differential cross sections and angular correlation parameters for the excitation of H(2p) and He(2 1 P). The results indicate that the Faddeev-Watson approximation converges more rapidly at high momentum transfers than does the Born approximation. (author)
Directory of Open Access Journals (Sweden)
L. Galli
2015-07-01
Full Text Available Current hard X-ray free-electron laser (XFEL sources can deliver doses to biological macromolecules well exceeding 1 GGy, in timescales of a few tens of femtoseconds. During the pulse, photoionization can reach the point of saturation in which certain atomic species in the sample lose most of their electrons. This electronic radiation damage causes the atomic scattering factors to change, affecting, in particular, the heavy atoms, due to their higher photoabsorption cross sections. Here, it is shown that experimental serial femtosecond crystallography data collected with an extremely bright XFEL source exhibit a reduction of the effective scattering power of the sulfur atoms in a native protein. Quantitative methods are developed to retrieve information on the effective ionization of the damaged atomic species from experimental data, and the implications of utilizing new phasing methods which can take advantage of this localized radiation damage are discussed.
Microstructural studies of hydrogen and deuterium in bcc refractory metals. Final technical report
International Nuclear Information System (INIS)
Moss, S.C.
1984-04-01
Research was conducted on the microstructural atomic arrangements in alloys of hydrogen and deuterium with bcc refractory metals with emphasis on V and Nb. Because these are interstitial phases in which the host metal lattice is substantially deformed by the incorporation of the H(D) atoms, there are pronounced x-ray scattering effects. X-ray diffraction was used, with neutron scattering providing useful corollary data. One objective was to determine the phase relations, solid solution structures and phase transitions in metal-hydride alloys which depend upon the hydrogen-hydrogen interaction via the displacement field of the metal atoms. This has often included the elucidation of subtle thermodynamic properties (as in critical wetting) which are revealed in structural studies. Crystals were supplied for positron annihilation studies of the Fermi surface of H-Ta alloys which have revealed significant electronic trends. Work on alkali-graphite intercalates was initiated
Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study
Energy Technology Data Exchange (ETDEWEB)
Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp
2017-02-28
Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: 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.
Energy Technology Data Exchange (ETDEWEB)
Kroes, Geert-Jan, E-mail: g.j.kroes@chem.leidenuniv.nl; Pavanello, Michele [Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands); Blanco-Rey, María [Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20080 Donostia-San Sebastián (Spain); Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Alducin, Maite [Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales, Centro Mixto CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Auerbach, Daniel J. [Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands); Max Planck Institute for Biophysical Chemistry, Göttingen (Germany); Institute for Physical Chemistry, Georg-August University of Göttingen, Göttingen (Germany)
2014-08-07
Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of the incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction (“EF”) model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated “post” (“p”) the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy
Kroes, Geert-Jan; Pavanello, Michele; Blanco-Rey, María; Alducin, Maite; Auerbach, Daniel J
2014-08-07
Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of the incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction ("EF") model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated "post" ("p") the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the
The search For Closed Orbits Of General Rydberg Atoms in External Fields And Their Classification
International Nuclear Information System (INIS)
Carboni, R.
1997-01-01
A program of high precision that find closed orbits for the classical motion of the electron of general Rydberg atoms in crossed magnetic and electric fields is explained. Investigations of the influence of the ionic core on the electronic trajectories using a phenomenological model potential were done. Additional closed orbits that are not present in hydrogen atoms and that seem to be composed of hydrogenic orbits were found. The stability and formation of orbits are explained. Using the generalized closed-orbit theory, the scaled recurrence spectra for rubidium Rydberg atoms were calculated. The results are in good agreement with reported experiments. Two important features of the expectra can be explained by classical core scattering: The additional non-hydrogenic resonances associated to composite orbits and the vanishing of hydrogenic resonances related to closed or whose trajectories approach the core. (Author) [es
Transport of a nonneutral electron plasma due to electron collisions with neutral atoms
International Nuclear Information System (INIS)
Douglas, M.H.; O'Neil, T.M.
1978-01-01
Transport of a nonneutral electron plasma across a magnetic field is caused by electron scattering from ambient neutral atoms. A theoretical model of such transport is presented, assuming the plasma is quiescent and the scattering is elastic scattering from infinite mass scattering centers of constant momentum transfer cross section. This model is motivated by recent experiments. A reduced transport equation is obtained by expanding the Boltzmann equation for the electron distribution in inverse powers of the magnetic field. The equation together with Poisson's equation for the radial electric field, which must exist in a nonneutral column, determine the evolution of the system. When these two equations are properly scaled, they contain only a single parameter: the ratio of initial Debye length to initial column radius. For cases where this parameter is either large or small, analytical solutions, or at least partial solutions, are obtained. For intermediate values of the parameter, numerical solutions are obtained
Study on the scattering law and scattering kernel of hydrogen in zirconium hydride
International Nuclear Information System (INIS)
Jiang Xinbiao; Chen Wei; Chen Da; Yin Banghua; Xie Zhongsheng
1999-01-01
The nuclear analytical model of calculating scattering law and scattering kernel for the uranium zirconium hybrid reactor is described. In the light of the acoustic and optic model of zirconium hydride, its frequency distribution function f(ω) is given and the scattering law of hydrogen in zirconium hydride is obtained by GASKET. The scattering kernel σ l (E 0 →E) of hydrogen bound in zirconium hydride is provided by the SMP code in the standard WIMS cross section library. Along with this library, WIMS is used to calculate the thermal neutron energy spectrum of fuel cell. The results are satisfied
Energy Technology Data Exchange (ETDEWEB)
Greculeasa, S.G.; Palade, P.; Schinteie, G. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); Kuncser, A.; Stanciu, A. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); University of Bucharest, Faculty of Physics, 77125, Bucharest-Magurele (Romania); Lungu, G.A. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); Porosnicu, C.; Lungu, C.P. [National Institute for Laser, Plasma and Radiation Physics, 77125, Bucharest-Magurele (Romania); Kuncser, V., E-mail: kuncser@infim.ro [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania)
2017-04-30
Highlights: • Engineering of Eurofer slab properties by hydrogenation treatments. • Hydrogenation modifies significantly the local atomic configurations at the surface. • Hydrogenation increases the expulsion of the Cr atoms toward the very surface. • Approaching binomial atomic distribution by hydrogenation in the next surface 100 nm. - Abstract: 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 Fe{sub 0.9}Cr{sub 0.1} 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.
DEFF Research Database (Denmark)
Sørensen, H.
1977-01-01
are small, in contrast to what is expected for insulating materials. One explanation is that the secondary electrons lose energy inside the target material by exciting vibrational and rotational states of the molecules, so that the number of electrons that may escape as secondary electrons is rather small....... The losses to molecular states will be largest for hydrogen, so that the SEE coefficients are smallest for solid hydrogen, as was observed. For the incidence of ions, the values of δ for the different molecular ions agree when the number of secondary electrons per incident atom is plotted versus the velocity...... or the stopping power of the incident particles. Measurements were also made for oblique incidence of H+ ions on solid deuterium for angles of incidence up to 75°. A correction could be made for the emission of secondary ions by also measuring the current calorimetrically. At largest energies, the angular...
On the normalization of total wave function of the system of an atom and a colliding electron
International Nuclear Information System (INIS)
Nashlenas, Eh.P.; Trinkunas, G.P.
1976-01-01
The scattering of an electron by an atom is considered which causes an excitation of fine structure levels. For this purpose the wave function of a system consisting of an atom and an uncoupled electron is constructed. Boundary conditions formulated in the form of an asymptotic expression are taken into account for such a function by means of scattering amplitudes. To determine scattering amplitudes it is suggested to make use of the condition of wave function normalization into the Dirac delta function. After certain mathematical transformations the unknown relations between the scattering amplitudes are obtained. The special cases of the relations obtained are discussed. When quantum numbers of the wave functions coincide, the resulting relations express the equality of fluxes of converging and diverging waves for a certain value of the total angular momentum. In the limiting case when there are no electrons in an atom (it corresponds to elastic scattering of an electron on a potential) the relations obtained express the unitarity conditions of the scattering matrix
Differential cross section of atomic hydrogen photoionization
International Nuclear Information System (INIS)
Kondratovich, V.D.; Ostrovskij, V.N.
1986-01-01
Differential cross-section of atomic hydrogen photoeffect in external electric field was investigated in semiclassical approximation. Interference was described. It occurred due to the fact that infinite number of photoelectron trajectories leads to any point of classically accessible motion region. Interference picture can reach macroscopic sizes. The picture is determined by location of function nodes, describing finite electron motion along one of parabolic coordinates. The squares of external picture rings are determined only by electric field intensity in the general case at rather high energies. Quantum expression for photocurrent density was obtained using Green function in superposition of Coulomb and uniform field as well as semiclassical approximation. Possible applications of macroscopic interference picture to specification of atom ionization potentials, selective detection of atoms or particular molecules, as well as weak magnetic field and observation of Aaronov-Bom effect are discussed
Exploiting Universality in Atoms with Large Scattering Lengths
International Nuclear Information System (INIS)
Braaten, Eric
2012-01-01
The focus of this research project was atoms with scattering lengths that are large compared to the range of their interactions and which therefore exhibit universal behavior at sufficiently low energies. Recent dramatic advances in cooling atoms and in manipulating their scattering lengths have made this phenomenon of practical importance for controlling ultracold atoms and molecules. This research project was aimed at developing a systematically improvable method for calculating few-body observables for atoms with large scattering lengths starting from the universal results as a first approximation. Significant progress towards this goal was made during the five years of the project.
Role of atom--atom inelastic collisions in two-temperature nonequilibrium plasmas
International Nuclear Information System (INIS)
Kunc, J.A.
1987-01-01
The contribution of inelastic atom--atom collisions to the production of electrons and excited atoms in two-temperature (with electron temperature T/sub e/, atomic temperature T/sub a/, and atomic density N/sub a/), steady-state, nonequilibrium atomic hydrogen plasma is investigated. The results are valid for plasmas having large amounts of atomic hydrogen as one of the plasma components, so that e--H and H--H inelastic collisions and interaction of these atoms with radiation dominate the production of electrons and excited hydrogen atoms. Densities of electrons and excited atoms are calculated in low-temperature plasma, with T/sub e/ and T/sub a/≤8000 K and 10 16 cm -3 ≤N/sub a/≤10 18 cm -3 , and with different degrees of the reabsorption of radiation. The results indicate that inelastic atom--atom collisions are important for production of electrons and excited atoms in partially ionized plasmas with medium and high atomic density and temperatures below 8000 K
Theory of electron-impact ionization of atoms
International Nuclear Information System (INIS)
Kadyrov, A.S.; Stelbovics, A.T.; Bray, I.; Mukhamedzhanov, A.M.
2004-01-01
The existing formulations of electron-impact ionization of a hydrogenic target suffer from a number of formal problems including an ambiguous and phase-divergent definition of the ionization amplitude. An alternative formulation of the theory is given. An integral representation for the ionization amplitude which is free of ambiguity and divergence problems is derived and is shown to have four alternative, but equivalent, forms well suited for practical calculations. The extension to amplitudes of all possible scattering processes taking place in an arbitrary three-body system follows. A well-defined conventional post form of the breakup amplitude valid for arbitrary potentials including the long-range Coulomb interaction is given. Practical approaches are based on partial-wave expansions, so the formulation is also recast in terms of partial waves and partial-wave expansions of the asymptotic wave functions are presented. In particular, expansions of the asymptotic forms of the total scattering wave function, developed from both the initial and the final state, for electron-impact ionization of hydrogen are given. Finally, the utility of the present formulation is demonstrated on some well-known model problems
Near threshold electron impact ionization cross section for tellurium atoms
International Nuclear Information System (INIS)
Chipev, F.F.; Chernyshova, I.V.; Kontros, J.E.; Shpenik, O.B.
2004-01-01
Full text: Up today electron-impact ionization is one of the most intensively investigated processes in atomic and molecular physics [1]. These experiments however, are associated with difficulties: high temperatures and densities are required to produce atomic beams and monochromatic intensive electron beams. A crossed electron and atomic beams scattering geometry was employed to measure the ionization efficiency curve for tellurium atoms. Our electron spectrometer comprises two serially mounted hypocycloidal electron energy analyzers [2], the first being the monochromator and the second - the scattered electron analyzer. The whole spectrometer is immersed into the homogenous magnetic field. Great care was taken in selecting the value of the extracting potential at the electrode, mounted normally to the atomic beam direction. By careful choosing this potential as low as possible (∼1.4 V), its influence on the motion of the monochromatized electrons in the collision region was minimized and the full collection of the formed ions was reached. The atom beam was produced using a compact effusion source made of the stainless steel with a microchannel exit to minimise the angular divergency of the beam. The temperature of the microchannel plate was taken about 50 K higher than that of the metal vapour in the heated reservoir. This atomic beam source enabled to produce an atomic beam with the concentration of two orders of magnitude higher than that in the case of a standard effusion source. A typical value of the electron energy spread was 0.15 eV (FWHM) in the 0.1-15 eV energy range. The primary electron beam current was equal to 10 -7 A. Such values of electron energy spread and beam current for the primary electron beam passing through the collision chamber were chosen to provide identical conditions for carrying out all the measurements. The energy scale was calibrated with the accuracy of ± 0.05 eV. The measured ionization cross-section normalized to the results
Inelastic neutron scattering for materials science and engineering
International Nuclear Information System (INIS)
Shapiro, S.M.
1995-01-01
The neutron is the ideal probe for studying the positions and motions of atoms in condensed matter. The main advantage of the neutron in inelastic scattering results from its heavy mass when compared to other particles which are used to probe materials such as the photon (light, x-rays, or γ-rays) or the electron. The author discusses the application of neutron scattering to study a number of different materials related problems, including, hard magnets, shape memory effects, and hydrogen distribution in metals
Approximate scattering wave functions for few-particle continua
International Nuclear Information System (INIS)
Briggs, J.S.
1990-01-01
An operator identity which allows the wave operator for N particles interacting pairwise to be expanded as products of operators in which fewer than N particles interact is given. This identity is used to derive appproximate scattering wave functions for N-particle continua that avoid certain difficulties associated with Faddeev-type expansions. For example, a derivation is given of a scattering wave function used successfully recently to describe the three-particle continuum occurring in the electron impact ionization of the hydrogen atom
Multiple scattering approach to the vibrational excitation of molecules by slow electrons
International Nuclear Information System (INIS)
Drukarev, G.
1976-01-01
Another approach to the problem of vibrational excitation of homonuclear two-atomic molecules by slow electrons possibly accompanied by rotational transitions is presented based on the picture of multiple scattering of an electron inside the molecule. The scattering of two fixed centers in the zero range potential model is considered. The results indicate that the multiple scattering determines the order of magnitude of the vibrational excitation cross sections in the energy region under consideration even if the zero range potential model is used. Also the connection between the multiple scattering approach and quasi-stationary molecular ion picture is established. 9 refs
Analytical local electron-electron interaction model potentials for atoms
International Nuclear Information System (INIS)
Neugebauer, Johannes; Reiher, Markus; Hinze, Juergen
2002-01-01
Analytical local potentials for modeling the electron-electron interaction in an atom reduce significantly the computational effort in electronic structure calculations. The development of such potentials has a long history, but some promising ideas have not yet been taken into account for further improvements. We determine a local electron-electron interaction potential akin to those suggested by Green et al. [Phys. Rev. 184, 1 (1969)], which are widely used in atom-ion scattering calculations, electron-capture processes, and electronic structure calculations. Generalized Yukawa-type model potentials are introduced. This leads, however, to shell-dependent local potentials, because the origin behavior of such potentials is different for different shells as has been explicated analytically [J. Neugebauer, M. Reiher, and J. Hinze, Phys. Rev. A 65, 032518 (2002)]. It is found that the parameters that characterize these local potentials can be interpolated and extrapolated reliably for different nuclear charges and different numbers of electrons. The analytical behavior of the corresponding localized Hartree-Fock potentials at the origin and at long distances is utilized in order to reduce the number of fit parameters. It turns out that the shell-dependent form of Green's potential, which we also derive, yields results of comparable accuracy using only one shell-dependent parameter
Alaal, Naresh; Medhekar, Nikhil; Shukla, Alok
2018-04-18
We employ a first-principles calculations based density-functional-theory (DFT) approach to study the electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm. Due to the partial passivation of edges, the electrons, which do not participate in the bonding, form new energy states located near the Fermi-level. Because of these additional bands, some ABNCNRs exhibit metallic behavior, which is quite uncommon in armchair nanoribbons. Our calculations reveal that metallic behavior is observed for the following passivation patterns: (i) when the B atom from one edge and the N atom from another edge are unpassivated. (ii) when the N atoms from both the edges are unpassivated. (iii) when the C atom from one edge and the N atom from another edge are unpassivated. Furthermore, spin-polarization is also observed for certain passivation schemes, which is also quite uncommon for armchair nanoribbons. Thus, our results suggest that the ABNCNRs exhibit a wide range of electronic and magnetic properties in that the fully edge-hydrogenated ABNCNRs are direct band gap semiconductors, while the partially edge-hydrogenated ones are either semiconducting, or metallic, while simultaneously exhibiting spin polarization, based on the nature of passivation. We also find that the ribbons with larger widths are more stable as compared to the narrower ones.
Study of charge distribution and atomic arrangement at interfaces using fast electron scattering
International Nuclear Information System (INIS)
Hugsted, B.
1993-01-01
The principle of fast electron scattering at a potential step has been elucidated. It has been shown that electrons scattered in the near forward direction bring significant information of the potential step at an interface. Experiments have been shown where the interface between AlAs and GaAs in a MBE-grown sample is visible as a bright or dark line in the image, depending on the location of the dark field aperture. The asymmetric intensity distribution in reciprocal space has been shown using an improved phase grating approximation. The author puts forward the argument that neither the normal dark-field technique in the electron microscope nor the usual reciprocal space calculation techniques for image simulation are suited for this type of experiments. This argumentation is followed by the proposal of an improved dark field technique with high resolution in reciprocal space, and the development of a calculation technique (performed in real space) that is suitable for the calculation of electron scattering from non-periodic objects. 28 refs
Rydberg Molecules for Ion-Atom Scattering in the Ultracold Regime.
Schmid, T; Veit, C; Zuber, N; Löw, R; Pfau, T; Tarana, M; Tomza, M
2018-04-13
We propose a novel experimental method to extend the investigation of ion-atom collisions from the so far studied cold, essentially classical regime to the ultracold, quantum regime. The key aspect of this method is the use of Rydberg molecules to initialize the ultracold ion-atom scattering event. We exemplify the proposed method with the lithium ion-atom system, for which we present simulations of how the initial Rydberg molecule wave function, freed by photoionization, evolves in the presence of the ion-atom scattering potential. We predict bounds for the ion-atom scattering length from ab initio calculations of the interaction potential. We demonstrate that, in the predicted bounds, the scattering length can be experimentally determined from the velocity of the scattered wave packet in the case of ^{6}Li^{+}-^{6}Li and from the molecular ion fraction in the case of ^{7}Li^{+}-^{7}Li. The proposed method to utilize Rydberg molecules for ultracold ion-atom scattering, here particularized for the lithium ion-atom system, is readily applicable to other ion-atom systems as well.
Survey of atomic and molecular data needs for fusion
International Nuclear Information System (INIS)
Lorenz, A.; Phillips, J.; Schmidt, J.J.; Lemley, J.R.
1976-01-01
Atomic and molecular data needs in five areas of plasma research and fusion technology are considered: Injection Systems (plasma heating by neutral particle beam injection and particle cluster beam injection); Plasma-Surface Interaction (sputtering, absorption, adsorption, reflection, evaporation, surface electron emission, interactions of atomic hydrogen isotopes, synchrotron radiation); Plasma Impurities and Cooling (electron impact ionization and excitation, recombination processes, charge exchange, reflection of H from wall surfaces); Plasma Diagnostics (atomic structure and transition probabilities, X-ray wave-length shift for highly ionized metals, electron capture collisions with H + and D + , heavy-ion collision ionization probe, photon scattering, emission spectroscopy); Laser-fusion Compression (microexplosion physics, diagnostics, microtarget design, laser systems requirements, laser development, reactor design needs)
Energy Technology Data Exchange (ETDEWEB)
Iwami, M; Imura, T; Hiraki, A [Osaka Univ., Suita (Japan). Faculty of Engineering; Itahashi, T [Osaka Univ., Suita (Japan). Research Center for Nuclear Physics; Fukuda, T [Osaka Univ., Toyonaka (Japan). Dept. of Physics; Tanaka, M [Kobe Tokiwa Junior Coll., Nagata (Japan)
1981-06-01
Nuclear elastic scattering (NES) of 100 MeV /sup 3/He/sup 2 +/ ions was used to determine the amount of hydrogen atoms in hydrogenated amorphous silicon film fabricated by reactive sputtering. The total amount of hydrogen in this film was determined to be (1.12 +- 0.1) x 10/sup 22/ cm/sup -3/ within the accuracy of approximately 10%.
Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study
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.
Energy Technology Data Exchange (ETDEWEB)
Kabir, Al Amin [Kent State Univ., Kent, OH (United States)
2015-12-01
Analysis of high-energy electron scattering has been used to determine the charge radii of nuclei for several decades. Recent analysis of the Lamb shift in muonic hydrogen found an r.m.s. radius significantly different than the electron scattering result. To understand this puzzle we have analyzed the "LEDEX" data for the (e, e'p) reaction. This experiment includes measurements on several light nuclei, hydrogen, deuterium, lithium, boron, and carbon. To test our ability to measure absolute cross sections, as well as our ability to extract the charge radius, we tested our technique against the extremely well-measured carbon case and found excellent agreement using the Fourier-Bessel parametrization. We then extended the procedure to boron and lithium, which show nice agreement with the latest theoretical calculations. For hydrogen, we see clearly the limits of this technique and therefore, the charge radius is determined from the traditional extrapolation to q^{2} = 0. We will show that there is a model dependence in extracting the charge radius of hydrogen and its unambiguous determination is very difficult with available electron-scattering measurements.
The L1-shell ionisation of atoms by relativistic particles
International Nuclear Information System (INIS)
Moiseiwitsch, B.L.; Norrington, P.H.
1979-01-01
An expression for the L 1 -shell ionisation cross sections of atoms by high-energy particles has been derived using the relativistic plane-wave Born approximation. The incident and scattered particles are described by Dirac plane waves while Darwin hydrogenic wavefunctions are used for the atomic electrons. A comparison is made with experimental total cross sections for incident electrons in the energy range 1-2 MeV. The agreement is a considerable improvement on that obtained using the non-relativistic planewave Born approximation. (author)
Gaussian basis functions for highly oscillatory scattering wavefunctions
Mant, B. P.; Law, M. M.
2018-04-01
We have applied a basis set of distributed Gaussian functions within the S-matrix version of the Kohn variational method to scattering problems involving deep potential energy wells. The Gaussian positions and widths are tailored to the potential using the procedure of Bačić and Light (1986 J. Chem. Phys. 85 4594) which has previously been applied to bound-state problems. The placement procedure is shown to be very efficient and gives scattering wavefunctions and observables in agreement with direct numerical solutions. We demonstrate the basis function placement method with applications to hydrogen atom–hydrogen atom scattering and antihydrogen atom–hydrogen atom scattering.
Scattering of electrons in copper by a Frenkel pair defect
Energy Technology Data Exchange (ETDEWEB)
Lodder, A.; Rijsdijk, G.A.; Bukman, D.J.; Baratta, A.J.; Molenaar, J.
1988-06-01
The Korringa-Kohn-Rostoker (KKR) Green function extended-defect formalism, used to describe the scattering of Bloch electrons in a dilute alloy, is generalised to include an asymmetric defect centred on a lattice site. The revised theory is then used to investigate conduction electron scattering from Frenkel pairs in Cu. Such defects consist of two self-interstitial atoms centred on a vacant lattice site forming a dumb-bell oriented along the <100> axis. The generalised formalism allows one to calculate the cluster t matrix T for the Frenkel pair cluster including the surrounding displaced nearest neighbours. It was found that the interstitials at the vacant lattice site could still be treated within the muffin-tin potential as a central scatterer characterised by a t matrix which is non-diagonal in the angular momentum. Electron scattering rates and Dingle temperatures are calculated and discussed in view of preliminary experimental results.
Scattering of electrons in copper by a Frenkel pair defect
International Nuclear Information System (INIS)
Lodder, A.; Rijsdijk, G.A.; Bukman, D.J.; Baratta, A.J.; Molenaar, J.
1988-01-01
The Korringa-Kohn-Rostoker (KKR) Green function extended-defect formalism, used to describe the scattering of Bloch electrons in a dilute alloy, is generalised to include an asymmetric defect centred on a lattice site. The revised theory is then used to investigate conduction electron scattering from Frenkel pairs in Cu. Such defects consist of two self-interstitial atoms centred on a vacant lattice site forming a dumb-bell oriented along the axis. The generalised formalism allows one to calculate the cluster t matrix T for the Frenkel pair cluster including the surrounding displaced nearest neighbours. It was found that the interstitials at the vacant lattice site could still be treated within the muffin-tin potential as a central scatterer characterised by a t matrix which is non-diagonal in the angular momentum. Electron scattering rates and Dingle temperatures are calculated and discussed in view of preliminary experimental results. (author)
Inner-shell ionization of atoms by electron, positron and photon impacts
International Nuclear Information System (INIS)
Khare, S.P.; Sinha, P.; Wadehra, J.M.
1994-01-01
Plane wave Born approximation with Coulomb, relativistic and exchange corrections is employed to obtain L1-, L2- and L3-subshell ionization cross sections of several atoms due to electron and positron impacts for projectile energy varying from the threshold of ionization to 60 times the threshold energy. Photoionization cross sections for all the three L-subshells of the atoms are also calculated using the hydrogenic approximation for the atomic wave functions. For L3-subshell the present cross sections due to electron impact are in good agreement with a number of experimental data for different atoms over the entire energy range investigated. For L1- and L2-subshells the present calculations yield qualitative agreement with the experimental data. The agreement between the present results and the limited experimental data for positron impact is also satisfactory. The hydrogenic approximation for the L-subshell photoionization is found to be good at small photon energies but it underestimates the cross sections at large photon energies. (orig.)
International Nuclear Information System (INIS)
Crasemann, B.
1985-01-01
This book discusses: relativistic and quantum electrodynamic effects on atomic inner shells; relativistic calculation of atomic transition probabilities; many-body effects in energetic atomic transitions; Auger Electron spectrometry of core levels of atoms; experimental evaluation of inner-vacancy level energies for comparison with theory; mechanisms for energy shifts of atomic K-X rays; atomic physics research with synchrotron radiation; investigations of inner-shell states by the electron energy-loss technique at high resolution; coherence effects in electron emission by atoms; inelastic X-ray scattering including resonance phenomena; Rayleigh scattering: elastic photon scattering by bound electrons; electron-atom bremsstrahlung; X-ray and bremsstrahlung production in nuclear reactions; positron production in heavy-ion collisions, and X-ray processes in heavy-ion collisions
Polarization effects in two-colour ionization of atomic hydrogen with incommensurable frequencies
International Nuclear Information System (INIS)
Cionga, A.
1993-01-01
The angular distribution of ejected electrons for two-colour ionization of atomic hydrogen are studied using an approach which takes into account the radiative corrections to both bound and the continuum states. One considers the ionization process in which one high-frequency photon has enough energy to ionize the atom, meanwhile, one extra-photon is exchanged between atomic system and the low-frequency field. We focus our attention to the case of two incommensurable frequencies. (Author)
International Nuclear Information System (INIS)
Sellin, I.A.; Elston, S.B.
1981-01-01
This section describes the background and scope of as well as progress made on experiments designed to test the present theory of charge exchange to continuum for the case of bare nuclei on atomic hydrogen. The charge transfer process is well known to be an essential ingredient of any attempt to understand the ionization of gaseous media traversed by highly-charged energetic ions. Surprisingly, a sometimes dominant contribution to such ionization remained undiscovered until the past decade. This process, known as charge transfer to the continuum, involves the ionization of electrons from the target species into unbound states closely matched in exit direction and speed to the charged particles which generate them. Subsequent measurements of the resultant forward electron production, performed by University of Tennessee searchers at Oak Ridge and Brookhaven National Laboratories, were unique in employing more highly charged projectiles than previously
Theoretical studies of atomic and quasiatomic excitations by electron and ion impact
International Nuclear Information System (INIS)
Kam, K.F.
1999-09-01
Electron emission from ion induced excitations of Ca, Sc, Ti and V metal surfaces and from electron impact on transition metal oxides CoO and TiO 2 has been studied in this thesis. Both the autoionising emission from sputtered atoms and the 3p→3d and 3s→3d excitations in the oxides reveal strong atomic features. The work has involved explaining these spectra in an atomic approach, via the use of atomic structure calculations, cross section studies and empirical/semi-empirical analyses. The other aspect of this work involves extension of current theories of electron-atom scattering in the high electron energy impact regime. Overall it is shown that much can be learned about some solid-state spectra by relating them to atomic phenomena. (author)
The effect of atomic hydrogen adsorption on single-walled carbon nano tubes properties
International Nuclear Information System (INIS)
Jalili, S.; Majidi, R.
2007-01-01
We investigated the adsorption of hydrogen atoms on metallic single-walled carbon nano tubes using ab initio molecular dynamics method. It was found that the geometric structures and the electronic properties of hydrogenated SWNTs can be strongly changed by varying hydrogen coverage. The circular cross sections of the CNTs were changed with different hydrogen coverage. When hydrogen is chemisorbed on the surface of the carbon nano tube, the energy gap will be appeared. This is due to the degree of the Sp 3 hybridization, and the hydrogen coverage can control the band gap of the carbon nano tube
International Nuclear Information System (INIS)
Williart, A.
2001-01-01
Analytical formulae for total cross sections for electron scattering by atoms which are close to the noble gases (Ne, Ar and Kr), for electron energies ranging from 0.5 to 10 keV, have been obtained in this study. We have shown, previously, that molecular total cross sections, at these energies, depend on target polarizability and the number of target electrons. A similar behaviour has been supposed for total cross sections of some atoms (N, O, F, P, S, Cl, As, Se and Br). The obtained expression depends on atomic parameters and it is based in some correlation derived from noble gases. The applicability of the formula has been checked by comparison with available data for atomic oxygen. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Williart, A. [Univ. Nacional de Educacion a Distancia, Madrid (Spain). Dept. de Fisica de los Materiales; Garcia, G. [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Madrid (Spain)
2001-10-01
Analytical formulae for total cross sections for electron scattering by atoms which are close to the noble gases (Ne, Ar and Kr), for electron energies ranging from 0.5 to 10 keV, have been obtained in this study. We have shown, previously, that molecular total cross sections, at these energies, depend on target polarizability and the number of target electrons. A similar behaviour has been supposed for total cross sections of some atoms (N, O, F, P, S, Cl, As, Se and Br). The obtained expression depends on atomic parameters and it is based in some correlation derived from noble gases. The applicability of the formula has been checked by comparison with available data for atomic oxygen. (orig.)
NATO International Symposium on the Electronic Structure and Properties of Hydrogen in Metals
Satterthwaite, C
1983-01-01
Hydrogen is the smallest impurity atom that can be implanted in a metallic host. Its small mass and strong interaction with the host electrons and nuclei are responsible for many anomalous and interesting solid state effects. In addition, hydrogen in metals gives rise to a number of technological problems such as hydrogen embrittlement, hydrogen storage, radiation hardening, first wall problems associated with nuclear fusion reactors, and degradation of the fuel cladding in fission reactors. Both the fundamental effects and applied problems have stimulated a great deal of inter est in the study of metal hydrogen systems in recent years. This is evident from a growing list of publications as well as several international conferences held in this field during the past decade. It is clear that a fundamental understanding of these problems re quires a firm knowledge of the basic interactions between hydrogen, host metal atoms, intrinsic lattice defects and electrons. This understanding is made particularly di...
Intermediate energy electron scattering from sodium and potassium
International Nuclear Information System (INIS)
Buckman, S.J.
1979-06-01
This thesis describes an experimental investigation of the interaction of fast electrons with alkali metal atoms. Several of the theoretical models which have been applied to atomic collision processes including the first Born approximation, the Glauber approximation, the optical model and the distorted wave polarized orbital approximation are discussed. The theory of electron-photon coincidence experiments is outlined and the effects of fine and hyperfine structure on the polarization state of photons emitted from an excited atom are calculated for Sodium. The results of elastic scattering measurements on Sodium and Potassium are presented and used to test several theoretical models in their description of the differential cross section at incident energies between 50 and 200eV. Absolute differential and integrated total cross sections for the Potassium resonance lines and Sodium D-lines are presented. Results of the first electron-polarized photon coincidence experiment on the Sodium D-lines are presented and compared with available theoretical calculations
Photoionization microscopy of hydrogen atom near a metal surface
International Nuclear Information System (INIS)
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 patterns 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. (atomic and molecular physics)
Effective atomic numbers and electron density of dosimetric material
Directory of Open Access Journals (Sweden)
Kaginelli S
2009-01-01
Full Text Available A novel method for determination of mass attenuation coefficient of x-rays employing NaI (Tl detector system and radioactive sources is described.in this paper. A rigid geometry arrangement and gating of the spectrometer at FWHM position and selection of absorber foils are all done following detailed investigation, to minimize the effect of small angle scattering and multiple scattering on the mass attenuation coefficient, m/r, value. Firstly, for standardization purposes the mass attenuation coefficients of elemental foils such as Aluminum, Copper, Molybdenum, Tantalum and Lead are measured and then, this method is utilized for dosimetric interested material (sulfates. The experimental mass attenuation coefficient values are compared with the theoretical values to find good agreement between the theory and experiment within one to two per cent. The effective atomic numbers of the biological substitute material are calculated by sum rule and from the graph. The electron density of dosimetric material is calculated using the effective atomic number. The study has discussed in detail the attenuation coefficient, effective atomic number and electron density of dosimetric material/biological substitutes.
International Nuclear Information System (INIS)
Kajiwara, Toshinori; Takeda, Kazuyuki; Kim, Hee Je; Park, Won Zoo; Muraoka, Katsunori; Akazaki, Masanori; Okada, Tatsuo; Maeda, Mitsuo.
1990-01-01
Density profiles of hydrogen atoms in reactive plasmas of hydrogen and methane gases were measured, for the first time, using the laser fluorescence spectroscopy by two-photon excitation of Lyman beta transition and observation at the Balmer alpha radiation. Absolute density determinations showed atomic densities of around 3 x 10 17 m -3 , or the degree of dissociation to be 10 -4 . Densities along the axis perpendicular to the RF electrode showed peaked profiles, which were due to the balance of atomic hydrogen production by electron impact on molecules against diffusion loss to the walls. (author)
Atomic hydrogen effects on high-Tc superconductors
International Nuclear Information System (INIS)
Frantskevich, N.V.; Ulyashin, A.G.; Alifanov, A.V.; Stepanenko, A.V.; Fedotova, V.V.
1999-01-01
The atomic hydrogen effects on the properties of bulk high-temperature superconductors were investigated. It is shown that the insertion of the atomic hydrogen into the bulk of these materials from a DC plasma leads to the increase of the critical current density J c for YBaCuO(123) as well as for BiSrCaCuO(2223) high-temperature superconductors. It is found that the hydrogenation of the He implanted samples with following annealing leads to the optically detected blistering on the surface. It means that the textured thin subsurface layers of high-temperature superconductors can be formed by this method. The improvement of superconductivity by atomic hydrogen can be explained by the passivation of dangling bonds and defects on grain boundaries of these materials
Electron scattering off hydrogen and deuterium at 500 and 600
International Nuclear Information System (INIS)
Atwood, W.B.
1975-06-01
The inelastic scattering of electrons for both protons and neutrons has been measured at scattering angles of fifty and sixty degrees and for incident energies between 6.5 GeV and 19.5 GeV. Elastic scattering from protons was also observed. The measurements were made at the Stanford Linear Accelerator Center using the 1.6-GeV spectrometer located in End Station A. The experimental techniques used in making the measurements are detailed. The resulting cross sections are large, indicative of a charged point-like substructure within the nucleon and match the extrapolation from previous measurements to the kinematic region to within forty percent. The measurements are found to be compatible with some existing theoretical expectations. The W 1 structure function is not found to ''scale'' in previously suggested scaling variables. The introduction of propagator scale breaking is investigated and shown to be compatible with the measurements. An alternative scaling variable is proposed in which W 1 is found to scale. The elastic scattering measurements are consistent with an inverse fourth power dependence on four-momenta transfer. The measured neutron-proton ratio is in agreement with previous measurements. (55 figures, 27 tables) (auth)
Scattering of Hyperthermal Nitrogen Atoms from the Ag(111) Surface
Ueta, H.; Gleeson, M. A.; Kleyn, A. W.
2009-01-01
Measurements on scattering of hyperthermal N atoms from the Ag(111) Surface at temperatures of 500, 600, and 730 K are presented. The scattered atoms have a two-component angular distribution. One of the N components is very broad. In contrast, scattered Ar atoms exhibit only a sharp,
The CERN polarized atomic hydrogen beam target project
International Nuclear Information System (INIS)
Kubischta, W.; Dick, L.
1990-01-01
The UA6-experiment at the CERN p bar p Colider is at present using an unpolarized hydrogen cluster target with a thickness up to 5.10 14 atoms/cm 2 . It is planned to replace this target by a polarized atomic hydrogen beam target with a thickness up to about 10 13 atoms/cm 2 . This paper discusses basic requirements and results of atom optical calculations
Hydrogen atom and the H+2 and HeH++ molecular ions inside prolate spheroidal boxes
International Nuclear Information System (INIS)
Ley-Koo, E.; Cruz, S.A.
1981-01-01
We formulate the exact solution of the Schroedinger equation for systems of one electron in the Coulomb field of one or two fixed nuclei at the foci inside prolate spheroidal boxes. Numerical results are obtained for the energy eigenvalues and eigenfunctions of the lowest states of the hydrogen atom and the H + 2 and HeH ++ molecular ions for boxes of different sizes and eccentricities. We also evaluate the hyperfine splitting of atomic hydrogen and of H + 2
A classical treatment of the quadratic Zeeman effect in atomic hydrogen
Al-Laithy, M. A.; Farmer, C. M.; McDowell, M. R. C.
1985-03-01
A description of the non-relativistic classical motion of the electron of a hydrogen atom in the presence of a static magnetic field of arbitrary (non-relativistic) strength is given for arbitrary angular momentum. Applications are given to m = 0 and m = 3 at B = 26.877 kG.
Atomic hydrogen storage. [cryotrapping and magnetic field strength
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.
Energy Technology Data Exchange (ETDEWEB)
Blauth, David
2010-03-11
In the framework of the present dissertation the interactions of fast atoms with surfaces of bulk oxides, metals and thin films on metals were studied. The experiments were performed in the regime of grazing incidence of atoms with energies of some keV. The advantage of this scattering geometry is the high surface sensibility and thus the possibility to determine the crystallographic and electronic characteristics of the topmost surface layer. In addition to these experiments, the energy loss and the electron emission induced by scattered projectiles was investigated. The energy for electron emission and exciton excitation on Alumina/NiAl(110) and SiO{sub 2}/Mo(112) are determined. By detection of the number of projectile induced emitted electrons as function of azimuthal angle for the rotation of the target surface, the geometrical structure of atoms forming the topmost layer of different adsorbate films on metal surfaces where determined via ion beam triangulation. (orig.)
Hydrogen atom kinetics in capacitively coupled plasmas
Nunomura, Shota; Katayama, Hirotaka; Yoshida, Isao
2017-05-01
Hydrogen (H) atom kinetics has been investigated in capacitively coupled very high frequency (VHF) discharges at powers of 16-780 mW cm-2 and H2 gas pressures of 0.1-2 Torr. The H atom density has been measured using vacuum ultra violet absorption spectroscopy (VUVAS) with a micro-discharge hollow cathode lamp as a VUV light source. The measurements have been performed in two different electrode configurations of discharges: conventional parallel-plate diode and triode with an intermediate mesh electrode. We find that in the triode configuration, the H atom density is strongly reduced across the mesh electrode. The H atom density varies from ˜1012 cm-3 to ˜1010 cm-3 by crossing the mesh with 0.2 mm in thickness and 36% in aperture ratio. The fluid model simulations for VHF discharge plasmas have been performed to study the H atom generation, diffusion and recombination kinetics. The simulations suggest that H atoms are generated in the bulk plasma, by the electron impact dissociation (e + H2 \\to e + 2H) and the ion-molecule reaction (H2 + + H2 \\to {{{H}}}3+ + H). The diffusion of H atoms is strongly limited by a mesh electrode, and thus the mesh geometry influences the spatial distribution of the H atoms. The loss of H atoms is dominated by the surface recombination.
Energy Technology Data Exchange (ETDEWEB)
Blanpied, Gary; Kumar, Sankaran; Dorroh, Dustin; Morgan, Craig; Blanpied, Isabelle; Sossong, Michael; McKenney, Shawn; Nelson, Beth
2015-06-01
Reported is a new method to apply cosmic-ray tomography in a manner that can detect and characterize not only dense assemblages of heavy nuclei (like Special Nuclear Materials, SNM) but also assemblages of medium- and light-atomic-mass materials (such as metal parts, conventional explosives, and organic materials). Characterization may enable discrimination between permitted contents in commerce and contraband (explosives, illegal drugs, and the like). Our Multi-Mode Passive Detection System (MMPDS) relies primarily on the muon component of cosmic rays to interrogate Volumes of Interest (VOI). Muons, highly energetic and massive, pass essentially un-scattered through materials of light atomic mass and are only weakly scattered by conventional metals used in industry. Substantial scattering and absorption only occur when muons encounter sufficient thicknesses of heavy elements characteristic of lead and SNM. Electrons are appreciably scattered by light elements and stopped by sufficient thicknesses of materials containing medium-atomic-mass elements (mostly metals). Data include simulations based upon GEANT and measurements in the HMT (Half Muon Tracker) detector in Poway, CA and a package scanner in both Poway and Socorro NM. A key aspect of the present work is development of a useful parameter, designated the “stopping power” of a sample. The low-density regime, comprising organic materials up to aluminum, is characterized using very little scattering but a strong variation in stopping power. The medium-to-high density regime shows a larger variation in scattering than in stopping power. The detection of emitted gamma rays is another useful signature of some materials.
Blanpied, Gary; Kumar, Sankaran; Dorroh, Dustin; Morgan, Craig; Blanpied, Isabelle; Sossong, Michael; McKenney, Shawn; Nelson, Beth
2015-06-01
Reported is a new method to apply cosmic-ray tomography in a manner that can detect and characterize not only dense assemblages of heavy nuclei (like Special Nuclear Materials, SNM) but also assemblages of medium- and light-atomic-mass materials (such as metal parts, conventional explosives, and organic materials). Characterization may enable discrimination between permitted contents in commerce and contraband (explosives, illegal drugs, and the like). Our Multi-Mode Passive Detection System (MMPDS) relies primarily on the muon component of cosmic rays to interrogate Volumes of Interest (VOI). Muons, highly energetic and massive, pass essentially un-scattered through materials of light atomic mass and are only weakly scattered by conventional metals used in industry. Substantial scattering and absorption only occur when muons encounter sufficient thicknesses of heavy elements characteristic of lead and SNM. Electrons are appreciably scattered by light elements and stopped by sufficient thicknesses of materials containing medium-atomic-mass elements (mostly metals). Data include simulations based upon GEANT and measurements in the HMT (Half Muon Tracker) detector in Poway, CA and a package scanner in both Poway and Socorro NM. A key aspect of the present work is development of a useful parameter, designated the "stopping power" of a sample. The low-density regime, comprising organic materials up to aluminum, is characterized using very little scattering but a strong variation in stopping power. The medium-to-high density regime shows a larger variation in scattering than in stopping power. The detection of emitted gamma rays is another useful signature of some materials.
Atomic-scale observation of hydrogen-induced crack growth by atom-probe FIM
International Nuclear Information System (INIS)
Kuk, Y.; Pickering, H.W.; Sakurai, T.
1980-01-01
Formation and propagation of a microcrack due to hydrogen in a Fe-0.29 wt.% Ti alloy was observed at the atomic scale by field ion microscopy. A microcrack (-20 nm in length) formed and became noticeably large when the tip was heated at 950 0 C in the presence of about 1 torr of Hg. Propagation was reported several times by reheating, until a portion of the tip ruptured and became detached from the tip. Compositional analysis, performed in situ using a high performance atom-probe, identified atomic hydrogen in quantity and some hydrogen molecules and FEH in the crack, but not elsewhere on the surface
Positronium-alkali atom scattering at medium energies
International Nuclear Information System (INIS)
Chakraborty, Ajoy; Basu, Arindam; Sarkar, Nirmal K; Sinha, Prabal K
2004-01-01
We investigate the scattering of orthopositronium (o-Ps) atom off different atomic alkali targets (Na to Cs) at low and medium energies (up to 120 eV). Projectile-elastic and target-elastic close-coupling models have been employed to investigate the systems in addition to the static-exchange model. Elastic, excitation and total cross sections have been reported for all four systems. The magnitude of the alkali excitation cross section increases with increasing atomic number of the target atom while the position of the peak value shifts towards lower incident energies. The magnitudes of the Ps excitation and ionization cross sections increase steadily with atomic number with no change in the peak position. The reported results show regular behaviour with increasing atomic number of the target atom. Scattering parameters for the Ps-Rb and Ps-Cs systems are being reported for the first time
On the influence of resonance photon scattering on atom interference
International Nuclear Information System (INIS)
Bozic, M; Arsenovic, D; Sanz, A S; Davidovic, M
2010-01-01
Here, the influence of resonance photon-atom scattering on the atom interference pattern at the exit of a three-grating Mach-Zehnder interferometer is studied. It is assumed that the scattering process does not destroy the atomic wave function describing the state of the atom before the scattering process takes place, but only induces a certain shift and change of its phase. We find that the visibility of the interference strongly depends on the statistical distribution of transferred momenta to the atom during the photon-atom scattering event. This also explains the experimentally observed (Chapman et al 1995 Phys. Rev. Lett. 75 2783) dependence of the visibility on the ratio d p /λ i =y' 12 (2π/kdλ i ), where y' 12 is the distance between the place where the scattering event occurs and the first grating, k is the wave number of the atomic centre-of-mass motion, d is the grating constant and λ i is the photon wavelength. Furthermore, it is remarkable that photon-atom scattering events happen experimentally within the Fresnel region, i.e. the near-field region, associated with the first grating, which should be taken into account when drawing conclusions about the relevance of 'which-way' information for the interference visibility.
Measurements of scattering processes in negative ion-atom collisions
International Nuclear Information System (INIS)
Kvale, T.J.
1991-01-01
This research project is designed to provide measurements of various scattering processes which occur in H - collisions with atomic targets at intermediate energies. The immediate goal is to study elastic scattering, single electron detachment, and target excitation/ionization in H - scattering from noble gas targets. For the target inelastic processes, these cross sections are unknown both experimentally and theoretically. The present measurements will provide either experimentally-determined cross sections or set upper limits to those cross sections. In either case, these measurements will be stringent tests of our understanding in energetic negative ion collisions. This series of experiments required the construction of a new facility, and significant progress toward its operation has been realized during this period. The proposed research is described in this report. The progress on and the status of the apparatus is also detailed in this report
Positron annihilation in hydrogenated and electron-irradiated titanium alloys
International Nuclear Information System (INIS)
Mukashev, K.M.; Zaikin, Yu.A.
2002-01-01
Important information on hydrogen behavior in titanium can be obtained from studies of radiation damage in previously hydrogenated metal. For this purpose annealed titanium samples were hydrogenated at the temperature 500 deg. C during 1 hour. Then both the original annealed samples and hydrogenated samples were irradiated by 4 MeV electrons in the fluence range 3·10 7 -1·10 19 cm - 2 at the temperature 60 deg. C. It is known that electron irradiation in these conditions predominantly creates vacancy-type defects with an average radius R ν =0.81 Angstrom. It was stated that annihilation probability after electron irradiation of previously hydrogenated titanium samples always has some intermediate values between those characteristic for hydrogenated and irradiated states of previously annealed metal. This is a reason to suppose that radiation defects of the vacancy type in previously hydrogenated titanium combine with hydrogen atoms in favorable conditions of their partial ionization. The estimated value of the average radius for such a complex is R ν =1.1 Angstrom, that is higher than vacancy size but lower than an atom radius. No dose dependence of hydrogen interaction with radiation defects was observed in our experiments.The results of isochrone annealing of the materials under study have shown that the single annealing recovery stage with activation energy E a equal to 1.22 eV is observed in electron irradiated but not previously hydrogenated titanium in the temperature range 170-240 deg. C. Electron irradiation of the previously hydrogenated metal shifts beginning of the first recovery stage to the temperature about 225-230 deg. C and finishes near the temperature 330 deg. C. Therefore, the bound state vacancy-hydrogen in titanium is characterized by higher temperature range of dissociation and annealing with activation energy equal to 1.38 eV. However, subsequent measurements, of the angular distribution of annihilation photons (ADAP) have demonstrated
International Nuclear Information System (INIS)
Ozerov, R.P.; Tsirel'son, V.G.
1978-01-01
The paper deals with the main principles of methods based on the joint neutron and x-ray diffraction studies. The methods allow one to obtain the information on the charge distribution in molecules in detail. Neutron scattering makes it possible to locate very closely the nucleus of atom or, more precisely, the gravity center of the ellipsoid of nuclear thermal oscillations. X-ray diffraction gives the distribution of electronic density at some distance from the shell gravity center. The joint diffraction method holds the promise and importance for solving physical-chemical problems
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.
Quantum dynamics of hydrogen atoms on graphene. II. Sticking
Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene; Martinazzo, Rocco
2015-09-01
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.
Quantum dynamics of hydrogen atoms on graphene. II. Sticking.
Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco
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.
Quantum dynamics of hydrogen atoms on graphene. II. Sticking
International Nuclear Information System (INIS)
Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene; Martinazzo, Rocco
2015-01-01
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
New approximations of the differential electron-atom elastic scattering cross-sections
International Nuclear Information System (INIS)
Niculescu, V.I.R.; Catana, D.
1994-01-01
In the present note concerning the electron-atom interaction a cubic Spline method was used to obtain approximations of the differential cross-sections. These approximations gave a 20 times reduction of the computing time preserving also the accuracy (2%). The example is for Al in the 1-256 keV electron energy range. (Author) 2 Tabs., 3 Refs
Dwyer, C
2015-04-01
The inelastic scattering of a high-energy electron in a solid constitutes a bipartite quantum system with an intrinsically large number of excitations, posing a considerable challenge for theorists. It is demonstrated how and why the utilization of symmetries, or approximate symmetries, can lead to significant improvements in both the description of the scattering physics and the efficiency of numerical computations. These ideas are explored thoroughly for the case of core-loss excitations, where it is shown that the coupled angular momentum basis leads to dramatic improvements over the bases employed in previous work. The resulting gains in efficiency are demonstrated explicitly for K-, L- and M-shell excitations, including such excitations in the context of atomic-resolution imaging in the scanning transmission electron microscope. The utilization of other symmetries is also discussed. Copyright © 2014 Elsevier B.V. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Pal' chikov, V.G. [National Research Institute for Physical-Technical and Radiotechnical Measurements - VNIIFTRI (Russian Federation)], E-mail: vitpal@mail.ru
2000-08-15
A quantum-electrodynamical (QED) perturbation theory is developed for hydrogen and hydrogen-like atomic systems with interaction between bound electrons and radiative field being treated as the perturbation. The dependence of the perturbed energy of levels on hyperfine structure (hfs) effects and on the higher-order Stark effect is investigated. Numerical results have been obtained for the transition probability between the hfs components of hydrogen-like bismuth.
Scattering of ultrarelativistic electrons in ultrathin crystals
Energy Technology Data Exchange (ETDEWEB)
Shul' ga, N.F., E-mail: shulga@kipt.kharkov.ua [National Science Center “Kharkov Institute of Physics and Technology”, 1, Akademichna str., Kharkiv, 61108 (Ukraine); Karazin Kharkiv National University, 4, Svobody sq., Kharkiv, 61000 (Ukraine); Shulga, S.N. [National Science Center “Kharkov Institute of Physics and Technology”, 1, Akademichna str., Kharkiv, 61108 (Ukraine); Karazin Kharkiv National University, 4, Svobody sq., Kharkiv, 61000 (Ukraine)
2017-06-10
Quantum theory is proposed of high energy electrons scattering in ultrathin crystals. This theory is based upon a special representation of the scattering amplitude in the form of an integral over the surface surrounding the crystal, and on the spectral method of determination of the wave function. The comparison is performed of quantum and classical differential scattering cross-sections in the transitional range of crystal thicknesses, from those at which the channeling phenomenon is not developed up to those at which it is established. It is shown that in this thickness range the quantum scattering cross-section, unlike the classical one, contains sharp peaks corresponding to some specific scattering angles, that is connected with the diffraction of the incident plane wave onto the periodically distributed crystal atomic strings. It is shown that the value of the scattering cross-section in the peaks varies periodically with the change of the target thickness. We note that this must lead to a new interference effect in radiation that is connected with the rearrangement of incident wave packet in transitional area of crystal thicknesses.
Scattering of ultrarelativistic electrons in ultrathin crystals
Directory of Open Access Journals (Sweden)
N.F. Shul'ga
2017-06-01
Full Text Available Quantum theory is proposed of high energy electrons scattering in ultrathin crystals. This theory is based upon a special representation of the scattering amplitude in the form of an integral over the surface surrounding the crystal, and on the spectral method of determination of the wave function. The comparison is performed of quantum and classical differential scattering cross-sections in the transitional range of crystal thicknesses, from those at which the channeling phenomenon is not developed up to those at which it is established. It is shown that in this thickness range the quantum scattering cross-section, unlike the classical one, contains sharp peaks corresponding to some specific scattering angles, that is connected with the diffraction of the incident plane wave onto the periodically distributed crystal atomic strings. It is shown that the value of the scattering cross-section in the peaks varies periodically with the change of the target thickness. We note that this must lead to a new interference effect in radiation that is connected with the rearrangement of incident wave packet in transitional area of crystal thicknesses.
Experimental charge fractions of hydrogen scattered from insulators at 50-340 keV
Ross, Graham G
2002-01-01
Ion bombardment of insulators induces accumulation of electric charges at and under the insulator surfaces. This paper deals with the effect of the accumulated electric charges on the charge fractions of scattered hydrogen. We have measured and compiled charge fractions of hydrogen, in the energy range (for the scattered particles) from 50 to 340 keV, scattered from polystyrene, polymethylmethacrylate, polycarbonate, polyethylene and silicon. In order to establish the effect of the charge accumulation, some samples have been cut from a thick (1 mm) sheet, while some others have been spin coated (approx 250 nm) onto silicon wafers. Experimental measurements have been fitted with the equation f(0)=Aexp(-V sup 2 /V sub i V sub 0), where f(0) is the neutral fraction, V the velocity, V sub i the 'Bohr velocity' for the electron of projectiles, A and V sub 0 the fitting parameters. Comparisons using the least-square fitting procedure have shown that the accumulation of electric charges on the thick polymer samples ...
Photoionization of the hydrogen atom in strong magnetic fields
Potekhin, Aleksandr IU.; Pavlov, George G.
1993-01-01
The photoionization of the hydrogen atom in magnetic fields B about 10 exp 11 - 10 exp 13 G typical of the surface layers of neutron stars is investigated analytically and numerically. We consider the photoionization from various tightly bound and hydrogen-like states of the atom for photons with arbitrary polarizations and wave-vector directions. It is shown that the length form of the interaction matrix elements is more appropriate in the adiabatic approximation than the velocity form, at least in the most important frequency range omega much less than omega(B), where omega(B) is the electron cyclotron frequency. Use of the length form yields nonzero cross sections for photon polarizations perpendicular to the magnetic field at omega less than omega(B); these cross sections are the ones that most strongly affect the properties of the radiation escaping from an optically thick medium, e.g., from the atmosphere of a neutron star. The results of the numerical calculations are fitted by simple analytical formulas.
Measurement of atomic-hydrogen spin-exchange parameters at 0.5 K using a cryogenic hydrogen maser
International Nuclear Information System (INIS)
Hayden, M.E.; Huerlimann, M.D.; Hardy, W.N.
1996-01-01
Using a cryogenic hydrogen maser, suitably modified to have electronic control of both the resonance frequency and the quality factor of the external cavity, we have measured a number of spin-exchange parameters for an atomic-hydrogen (H) gas at a temperature of 0.5 K. These results are relevant to the ultimate achievable frequency stability for cryogenic H masers and, when coupled with accurate calculations of the spin-exchange parameters, serve as a sensitive test of the H-H interatomic potentials. We find evidence for a frequency shift not predicted by semiclassical theories of spin exchange. In the context of a fully quantum mechanical hydrogen-atom spin-exchange theory [B. J. Verhaar et al., Phys. Rev. A 35, 3825 (1987) and J. M. V. A. Koelman et al., Phys. Rev. A 38, 3535 (1988)], this frequency shift is attributed to the influence of hyperfine interactions during spin-exchange collisions. Our findings are generally in agreement with these predictions; however, the sign of the hyperfine-induced frequency shift appears to differ from theory. copyright 1996 The American Physical Society
Excitation and charge transfer in low-energy hydrogen atom collisions with neutral iron
Barklem, P. S.
2018-05-01
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a previously presented method based on an asymptotic two-electron linear combination of atomic orbitals model of ionic-covalent interactions in the neutral atom-hydrogen-atom system, together with the multi-channel Landau-Zener model. An extensive calculation including 166 covalent states and 25 ionic states is presented and rate coefficients are calculated for temperatures in the range 1000-20 000 K. The largest rates are found for charge transfer processes to and from two clusters of states around 6.3 and 6.6 eV excitation, corresponding in both cases to active 4d and 5p electrons undergoing transfer. Excitation and de-excitation processes among these two sets of states are also significant. Full Tables and rate coefficient data are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/612/A90
Eosin Y as a Direct Hydrogen Atom Transfer Photocatalyst for the Functionalization of C-H Bonds.
Fan, Xuan-Zi; Rong, Jia-Wei; Wu, Hao-Lin; Zhou, Quan; Deng, Hong-Ping; Tan, Jin Da; Xue, Cheng-Wen; Wu, Li-Zhu; Tao, Hai-Rong; Wu, Jie
2018-05-02
Eosin Y, a well-known economical alternative to metal catalysts in visible-light-driven single-electron transfer-based organic transformations, can behave as an effective direct hydrogen atom transfer catalyst for C-H activation. Using the alkylation of C-H bonds with electron-deficient alkenes as a model study revealed an extremely broad substrate scope, enabling easy access to a variety of important synthons. This eosin Y-based photocatalytic hydrogen atom transfer strategy is promising for diverse functionalization of a wide range of native C-H bonds in a green and sustainable manner. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Electron impact excitation of the n = 2 to n = 3 transition in atomic hydrogen near threshold
Hata, J.; Morgan, L. A.; McDowell, M. R. C.
1980-06-01
Close-coupling calculations of electron impact excitation of the n = 2 to n = 3 transition of atomic hydrogen at energies below the n = 4 threshold are presented. The algebraic variational close-coupling code of Morgan (1980) with an eighteen-state basis was used to obtain cross sections at eight impact energies from 2.04 to 2.45 eV, and calculations in a six-state close-coupling model were compared with the six-state calculations of Burke et al. (1967). The six-state values are found to be in satisfactory agreement with the exception of the singlet contribution to the 2s-3s transition. Near the n = 3 threshold the cross section obtained in the full calculation is found to be almost a factor of 2 lower than that predicted by Johnson (1972), thus explaining in part the discrepancy between Johnson's results and experiments on hydrogen plasmas. Estimates of rate coefficients based on the cross sections and assuming a Maxwellian velocity distribution, however, are shown to remain in disagreement with experiment.
Electron scattering from tetrahydrofuran
International Nuclear Information System (INIS)
Fuss, M C; Sanz, A G; García, G; Muñoz, A; Oller, J C; Blanco, F; Do, T P T; Brunger, M J; Almeida, D; Limão-Vieira, P
2012-01-01
Electron scattering from Tetrahydrofuran (C 4 H 8 O) was investigated over a wide range of energies. Following a mixed experimental and theoretical approach, total scattering, elastic scattering and ionization cross sections as well as electron energy loss distributions were obtained.
Dry cleaning of fluorocarbon residues by low-power electron cyclotron resonance hydrogen plasma
Lim, S H; Yuh, H K; Yoon Eui Joon; Lee, S I
1988-01-01
A low-power ( 50 W) electron cyclotron resonance hydrogen plasma cleaning process was demonstrated for the removal of fluorocarbon residue layers formed by reactive ion etching of silicon dioxide. The absence of residue layers was confirmed by in-situ reflection high energy electron diffraction and cross-sectional high resolution transmission electron microscopy. The ECR hydrogen plasma cleaning was applied to contact cleaning of a contact string structure, resulting in comparable contact resistance arising during by a conventional contact cleaning procedure. Ion-assisted chemical reaction involving reactive atomic hydrogen species generated in the plasma is attributed for the removal of fluorocarbon residue layers.
Electron-He+ P-wave elastic scattering and photoabsorption in two-electron systems
International Nuclear Information System (INIS)
Bhatia, A. K.
2006-01-01
In a previous paper [A. K. Bhatia, Phys. Rev. A 69, 032714 (2004)], electron-hydrogen P-wave scattering phase shifts were calculated using the optical potential approach based on the Feshbach projection operator formalism. This method is now extended to the singlet and triplet electron-He + P-wave scattering in the elastic region. Phase shifts are calculated using Hylleraas-type correlation functions with up to 220 terms. Results are rigorous lower bounds to the exact phase shifts, and they are compared to phase shifts obtained from the method of polarized orbitals and close-coupling calculations. The continuum functions calculated here are used to calculate photoabsorption cross sections. Photoionization cross sections of He and photodetachment cross sections of H - are calculated in the elastic region--i.e., leaving He + and H in their respective ground states--and compared with previous calculations. Radiative attachment rates are also calculated
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....
Positron total scattering cross-sections for alkali atoms
Sinha, Nidhi; Singh, Suvam; Antony, Bobby
2018-01-01
Positron-impact total scattering cross-sections for Li, Na, K, Rb, Cs and Fr atoms are calculated in the energy range from 5-5000 eV employing modified spherical complex optical potential formalism. The main aim of this work is to apply this formalism to the less studied positron-target collision systems. The results are compared with previous theoretical and experimental data, wherever available. In general, the present data show overall agreement and consistency with other results. Furthermore, we have done a comparative study of the results to investigate the effect of atomic size on the cross-sections as we descend through the group in the periodic table. We have also plotted a correlation graph of the present total cross-sections with polarizability and number of target electrons. The two correlation plots confirm the credibility and consistency of the present results. Besides, this is the first theoretical attempt to report positron-impact total cross-sections of alkali atoms over such a wide energy range.
International Nuclear Information System (INIS)
Valone, S.M.; Truhlar, D.G.; Thirumialai, D.
1982-01-01
A local approximation to the second-order optical potential for elastic scattering of low-energy electrons from ground-state atoms is expressed in terms of the imaginary-frequency susceptibilities of the atom due to a point charge and to modified perturbing potentials. This provides a basis for the physically appealing concept of regarding the perturbation due to the projectile as having a position-dependent effective frequency associated with it. The result is extended to higher energies with the use of the concept of a local kinetic energy. With a semiclassical approximation the result reduces to a simple general form that should be useful for model potential studies of electron-atom and electron-molecule scattering. Alternatively, variational functionals for the susceptibilities can be used to calculate the approximate optical potential most rigorously without making effective-frequency, average-kinetic-energy, or semiclassical approximations. Intermediate levels of rigor are also possible
Theoretical study of the electron-cluster elastic scattering
International Nuclear Information System (INIS)
Descourt, P.; Guet, C.; Farine, M.
1997-01-01
The properties of the clusters consisting of some tens to several hundreds of alkali atoms are generally quite well described in the jellium approximation. This approximation treats the cluster as a charged Fermi liquid of finite size. The optical response predicted by this approximation and taking into account the electron-electron correlations of the Hartree-Fock mean field agrees rather well with the experiment. The objective of this work was to obtain a quantal many-body formalism, within jellium approximation, applicable to elastic scattering of electrons from an alkali-metal-cluster. Influence of correlations on the phase shifts was also taken into account
Nondestructive hydrogen analysis of steam-oxidized Zircaloy-4 by wide-angle neutron scattering
Yan, Yong; Qian, Shuo; Garrison, Ben; Smith, Tyler; Kim, Peter
2018-04-01
A nondestructive neutron scattering method to precisely measure the hydrogen content in high-temperature steam-oxidized Zircaloy-4 cladding was developed. Zircaloy-4 cladding was used to produce hydrided specimens with hydrogen content up to ≈500 wppm. Following hydrogen charging, the hydrogen content of the hydrided specimens was measured using the vacuum hot extraction method, by which the samples with desired hydrogen concentrations were selected for the neutron study. The hydrided samples were then oxidized in steam up to ≈6.0 wt. % at 1100 °C. Optical microscopy shows that our hydriding procedure results in uniform distribution of circumferential hydrides across the wall thickness, and uniform oxide layers were formed on the sample surfaces by the steam oxidation. Small- and wide-angle neutron scattering were simultaneously performed to provide a quick (less than an hour per sample) measurement of the hydrogen content in various types of hydrided and oxidized Zircaloy-4. Our study demonstrates that the hydrogen in pre-oxidized Zircaloy-4 cladding can be measured very accurately by both small- and wide-angle neutron scattering. For steam-oxidized samples, the small-angle neutron scattering is contaminated with coherent scattering from additional structural features induced by the steam oxidation. However, the scattering intensity of the wide-angle neutron scattering increases proportionally with the hydrogen charged in the samples. The hydrogen content and wide-angle neutron scattering intensity are highly linearly correlated for the oxidized cladding samples examined in this work, and can be used to precisely determine the hydrogen content in steam-oxidized Zircaloy-4 samples. Hydrogen contents determined by neutron scattering of oxidation samples were also found to be consistent with the results of chemical analysis within acceptable margins for error.
Atomic hydrogen cleaning of GaAs photocathodes
International Nuclear Information System (INIS)
Poelker, M.; Price, J.; Sinclair, C.
1997-01-01
It is well known that surface contaminants on semiconductors can be removed when samples are exposed to atomic hydrogen. Atomic H reacts with oxides and carbides on the surface, forming compounds that are liberated and subsequently pumped away. Experiments at Jefferson lab with bulk GaAs in a low-voltage ultra-high vacuum H cleaning chamber have resulted in the production of photocathodes with high photoelectron yield (i.e., quantum efficiency) and long lifetime. A small, portable H cleaning apparatus also has been constructed to successfully clean GaAs samples that are later removed from the vacuum apparatus, transported through air and installed in a high-voltage laser-driven spin-polarized electron source. These results indicate that this method is a versatile and robust alternative to conventional wet chemical etching procedures usually employed to clean bulk GaAs
Complex operator method of the hydrogen atom
International Nuclear Information System (INIS)
Jiang, X.
1989-01-01
Frequently the hydrogen atom eigenvalue problem is analytically solved by solving a radial wave equation for a particle in a Coulomb field. In this article, complex coordinates are introduced, and an expression for the energy levels of the hydrogen atom is obtained by means of the algebraic solution of operators. The form of this solution is in accord with that of the analytical solution
Electron-doping by hydrogen in transition-metal dichalcogenides
Oh, Sehoon; Im, Seongil; Choi, Hyoung Joon
Using first-principles calculations, we investigate the atomic and electronic structures of 2H-phase transition-metal dichalcogenides (TMDC), 2H-MX2, with and without defects, where M is Mo or W and X is S, Se or Te. We find that doping of atomic hydrogen on 2H-MX2 induces electron doping in the conduction band. To understand the mechanism of this electron doping, we analyze the electronic structures with and without impurities. We also calculate the diffusion energy barrier to discuss the spatial stability of the doping. Based on these results, we suggest a possible way to fabricate elaborately-patterned circuits by modulating the carrier type of 2H-MoTe2. We also discuss possible applications of this doping in designing nano-devices. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2016-C3-0052).
Fundamental hydrogen interactions with beryllium : a magnetic fusion perspective.
Energy Technology Data Exchange (ETDEWEB)
Wampler, William R. (Sandia National Laboratories, Albuquerque, NM); Felter, Thomas E.; Whaley, Josh A.; Kolasinski, Robert D.; Bartelt, Norman Charles
2012-03-01
Increasingly, basic models such as density functional theory and molecular dynamics are being used to simulate different aspects of hydrogen recycling from plasma facing materials. These models provide valuable insight into hydrogen diffusion, trapping, and recombination from surfaces, but their validation relies on knowledge of the detailed behavior of hydrogen at an atomic scale. Despite being the first wall material for ITER, basic single crystal beryllium surfaces have been studied only sparsely from an experimental standpoint. In prior cases researchers used electron spectroscopy to examine surface reconstruction or adsorption kinetics during exposure to a hydrogen atmosphere. While valuable, these approaches lack the ability to directly detect the positioning of hydrogen on the surface. Ion beam techniques, such as low energy ion scattering (LEIS) and direct recoil spectroscopy (DRS), are two of the only experimental approaches capable of providing this information. In this study, we applied both LEIS and DRS to examine how hydrogen binds to the Be(0001) surface. Our measurements were performed using an angle-resolved ion energy spectrometer (ARIES) to probe the surface with low energy ions (500 eV - 3 keV He{sup +} and Ne{sup +}). We were able to obtain a 'scattering maps' of the crystal surface, providing insight on how low energy ions are focused along open surface channels. Once we completed a characterization of the clean surface, we dosed the sample with atomic hydrogen using a heated tungsten capillary. A distinct signal associated with adsorbed hydrogen emerged that was consistent with hydrogen residing between atom rows. To aid in the interpretation of the experimental results, we developed a computational model to simulate ion scattering at grazing incidence. For this purpose, we incorporated a simplified surface model into the Kalypso molecular dynamics code. This approach allowed us to understand how the incident ions interacted with the
Transport of a relativistic electron beam through hydrogen gas
International Nuclear Information System (INIS)
Haan, P. de.
1981-01-01
In this thesis the author describes the transport properties of an electron beam through vacuum and through hydrogen gas with pressure ranging from 25 to 1000 Pa. Maximum beam energy and current are 0.8 MeV and 6 kA, respectively. The pulse length is around 150 ns. A description is given of the experimental device. Also the diagnostics for probing the beam and the plasma, produced by the beam, are discussed, as well as the data acquisition system. The interaction between the beam and hydrogen gas with a pressure around 200 Pa is considered. A plasma with density around 10 19 m -3 is produced within a few nanoseconds. Measurements yield the atomic hydrogen temperature, electron density, beam energy loss, and induced plasma current and these are compared with the results of a model combining gas ionization and dissociation, and turbulent plasma heating. The angular distribution of the beam electrons about the magnetic field axis is discussed. (Auth.)
Limão-Vieira, P.; Horie, M.; Kato, H.; Hoshino, M.; Blanco, F.; García, G.; Buckman, S. J.; Tanaka, H.
2011-12-01
We report absolute elastic differential, integral and momentum transfer cross sections for electron interactions with CCl4. The incident electron energy range is 1.5-100 eV, and the scattered electron angular range for the differential measurements varies from 15°-130°. The absolute scale of the differential cross section was set using the relative flow technique with helium as the reference species. Comparison with previous total cross sections shows good agreement. Atomic-like behaviour in this scattering system is shown here for the first time, and is further investigated by comparing the CCl4 elastic cross sections to recent results on the halomethanes and atomic chlorine at higher impact energies [H. Kato, T. Asahina, H. Masui, M. Hoshino, H. Tanaka, H. Cho, O. Ingólfsson, F. Blanco, G. Garcia, S. J. Buckman, and M. J. Brunger, J. Chem. Phys. 132, 074309 (2010)], 10.1063/1.3319761.
Interaction of GaN epitaxial layers with atomic hydrogen
Energy Technology Data Exchange (ETDEWEB)
Losurdo, M.; Giangregorio, M.M.; Capezzuto, P.; Bruno, G.; Namkoong, G.; Doolittle, W.A.; Brown, A.S
2004-08-15
GaN surface passivation processes are still under development and among others hydrogen treatments are investigated. In this study, we use non-destructive optical and electrical probes such as spectroscopic ellipsometry (SE) and surface potential Kelvin probe microscopy (SP-KPM) in conjunction with non-contact atomic force microscopy (AFM) for the study of the different reactivity of Ga-polar and N-polar GaN epitaxial layers with atomic hydrogen. The GaN epitaxial layers are grown by molecular beam epitaxy on sapphire (0 0 0 1) substrates, and GaN and AlN buffer layers are used to grow N-polar and Ga-polar films, respectively. The atomic hydrogen is produced by a remote rf (13.56 MHz) H{sub 2} plasma in order to rule out any ion bombardment of the GaN surface and make the interaction chemical. It is found that the interaction of GaN surfaces with atomic hydrogen depends on polarity, with N-polar GaN exhibiting greater reactivity. Furthermore, it is found that atomic hydrogen is effective in the passivation of grain boundaries and surface defects states.
Interaction of GaN epitaxial layers with atomic hydrogen
International Nuclear Information System (INIS)
Losurdo, M.; Giangregorio, M.M.; Capezzuto, P.; Bruno, G.; Namkoong, G.; Doolittle, W.A.; Brown, A.S.
2004-01-01
GaN surface passivation processes are still under development and among others hydrogen treatments are investigated. In this study, we use non-destructive optical and electrical probes such as spectroscopic ellipsometry (SE) and surface potential Kelvin probe microscopy (SP-KPM) in conjunction with non-contact atomic force microscopy (AFM) for the study of the different reactivity of Ga-polar and N-polar GaN epitaxial layers with atomic hydrogen. The GaN epitaxial layers are grown by molecular beam epitaxy on sapphire (0 0 0 1) substrates, and GaN and AlN buffer layers are used to grow N-polar and Ga-polar films, respectively. The atomic hydrogen is produced by a remote rf (13.56 MHz) H 2 plasma in order to rule out any ion bombardment of the GaN surface and make the interaction chemical. It is found that the interaction of GaN surfaces with atomic hydrogen depends on polarity, with N-polar GaN exhibiting greater reactivity. Furthermore, it is found that atomic hydrogen is effective in the passivation of grain boundaries and surface defects states
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.
One- and two-photon ionization of hydrogen atom embedded in Debye plasmas
International Nuclear Information System (INIS)
Chang, T. N.; Fang, T. K.; Ho, Y. K.
2013-01-01
We present a detailed analysis of the plasma-induced resonance-like atomic structures near the ionization threshold in one- and two-photon ionization of hydrogen atom. Such resonance-like structures result from the migration of the upper bound excited states of bound-bound atomic transitions into the continuum due to the less attractive screened Coulomb potential which simulates the external environmental effect for an atom embedded in Debye plasma. The change from the resonance-like narrow structures into broad continuous spectra as the plasma effect increases could be accounted for by the overlap between the respective wavefunctions of the atomic electron in the initial state and its corresponding outgoing ionized state in the continuum
Atomic and electronic structures of a-SiC:H from tight-binding molecular dynamics
Ivashchenko, V I; Shevchenko, V I; Ivashchenko, L A; Rusakov, G V
2003-01-01
The atomic and electronic properties of amorphous unhydrogenated (a-SiC) and hydrogenated (a-SiC:H) silicon carbides are studied using an sp sup 3 s sup * tight-binding force model with molecular dynamics simulations. The parameters of a repulsive pairwise potential are determined from ab initio pseudopotential calculations. Both carbides are generated from dilute vapours condensed from high temperature, with post-annealing at low temperature for a-SiC:H. A plausible model for the inter-atomic correlations and electronic states in a-SiC:H is suggested. According to this model, the formation of the amorphous network is weakly sensitive to the presence of hydrogen. Hydrogen passivates effectively only the weak bonds of threefold-coordinated atoms. Chemical ordering is very much affected by the cooling rate and the structure of the high-temperature vapour. The as-computed characteristics are in rather good agreement with the results for a-SiC and a-Si:H from ab initio calculations.
Energy Technology Data Exchange (ETDEWEB)
Olynick, D.L.; Cord, B.; Schipotinin, A.; Ogletree, D.F.; Schuck, P.J.
2009-11-13
Hydrogen Silsesquioxane (HSQ) is used as a high-resolution resist with resolution down below 10nm half-pitch. This material or materials with related functionalities could have widespread impact in nanolithography and nanoscience applications if the exposure mechanism was understood and instabilities controlled. Here we have directly investigated the exposure mechanism using vibrational spectroscopy (both Raman and Fourier transform Infrared) and electron beam desorption spectrocscopy (EBDS). In the non-networked HSQ system, silicon atoms sit at the corners of a cubic structure. Each silicon is bonded to a hydrogen atom and bridges 3 oxygen atoms (formula: HSiO3/2). For the first time, we have shown, via changes in the Si-H2 peak at ~;;2200 cm -1 in the Raman spectra and the release of SiHx products in EBID, that electron-bam exposed materials crosslinks via a redistribution reaction. In addition, we observe the release of significantly more H2 than SiH2 during EBID, which is indicative of additional reaction mechanisms. Additionally, we compare the behavior of HSQ in response to both thermal and electron-beam induced reactions.
International Nuclear Information System (INIS)
Nakano, H.; Goto, M.; Tsumori, K.; Kisaki, M.; Ikeda, K.; Nagaoka, K.; Osakabe, M.; Takeiri, Y.; Kaneko, O.; Nishiyama, S.; Sasaki, K.
2015-01-01
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
Hydrogen atom model for nucleon and pion
International Nuclear Information System (INIS)
Baiquni, A.
1976-01-01
Discussion on Dion as double charge particle, covering that on semi classical model, proton Dionium model consequence, symmetry group in hydrogen, hydrogen atom dynamic group, and discussion on relativistic dynamic group, covering relativistic equation for hydrogen, operator extension of SO(4, 2), application of SO(4,2)O SO(4,2), and hydrogen complete equation, are given. (author)
Gravitational perturbations of the hydrogen atom
International Nuclear Information System (INIS)
Parker, L.
1983-01-01
The strength of a gravitational field is characterized by the Riemann curvature tensor. It is of interest to know how the curvature of space-time at the position of an atom affects its spectrum. The author gives a brief summary of work on the effects of curvature on the hydrogen atom. The results refer to an arbitrary metric and can be evaluated for particular space-times of interest. The possibility of using the effect of gravitational waves on the electromagnetic spectrum of hydrogen as a means of detecting gravitational waves is also investigated. (Auth.)
International Nuclear Information System (INIS)
Lovric, D.; Gumhalter, B.
1988-01-01
The relevance of van der Waals interactions in the scattering of neutral atoms from adsorbates has been recently confirmed by highly sensitive molecular-beam techniques. The theoretical descriptions of the collision dynamics which followed the experimental studies have necessitated very careful qualitative and quantitative examinations and evaluations of the properties of atom-adsorbate van der Waals interactions for specific systems. In this work we present a microscopic calculation of the strengths and reference-plane positions for van der Waals potentials relevant for scattering of He atoms from CO adsorbed on various metallic substrates. In order to take into account the specificities of the polarization properties of real metals (noble and transition metals) and of chemisorbed CO, we first calculate the spectra of the electronic excitations characteristic of the respective electronic subsystems by using various data sources available and combine them with the existing theoretical models. The reliability of the calculated spectra is then verified in each particular case by universal sum rules which may be established for the electronic excitations of surfaces and adsorbates. The substrate and adsorbate polarization properties which derive from these calculations serve as input data for the evaluation of the strengths and reference-plane positions of van der Waals potentials whose computed values are tabulated for a number of real chemisorption systems. The implications of the obtained results are discussed in regard to the atom-adsorbate scattering cross sections pertinent to molecular-beam scattering experiments
Matrix effect on hydrogen-atom tunneling of organic molecules in cryogenic solids
International Nuclear Information System (INIS)
Ichikawa, Tsuneki
2000-01-01
Although the tunneling of atoms through potential energy barriers separating the reactant and reaction systems is not paid much attention in organic reactions, this plays an important role in reactions including the transfer of light atoms. Atomic tunneling is especially important for chemical reactions at low temperatures, since the thermal activation of reactant systems is very slow process in comparison with the tunneling. One of the typical reactions of atomic tunneling is hydrogen-atom abstraction from alkanes in cryogenic solids exposed to high-energy radiation. Irradiation of alkane molecules causes the homolytic cleavage of C-H bonds, which results in the pairwise formation of free hydrogen atoms and organic free radicals. Since the activation energies for the abstraction of hydrogen atoms from alkane molecules by free hydrogen atoms are higher than 5 kcal/mol, the lifetime of free hydrogen atoms at 77 K is estimated from the Arrhenius equation of k=vexp(-E a /RT) to be longer than 10 hrs. However, except for solid methane, free hydrogen atoms immediately convert to alkyl radicals even at 4.2 K by hydrogen-atom tunneling from alkane molecules to the free hydrogen atoms. The rate of hydrogen atom tunneling does not necessary increase with decreasing activation energy or the peak height of the potential energy barrier preventing the tunneling. Although the activation energy is the lowest at the tertiary carbon of alkanes, hydrogen atom tunneling from branched alkanes with tertiary carbon at the antepenultimate position of the carbon skeleton is the fastest at the secondary penultimate carbon. Based on our experimental results, we have proposed that the peculiarity of the hydrogen-atom abstraction in cryogenic solids comes from the steric hindrance by matrix molecules to the deformation of alkane molecules from the initial sp 3 to the final sp 2 configurations. The steric hindrance causes the increase of the height of the potential energy barrier for the
Chemical reduction of refractory oxides by atomic hydrogen
International Nuclear Information System (INIS)
Dooley, D.; Balooch, M.; Olander, D.R.
1978-11-01
The chemical reduction of UO 2 and Al 2 O 3 by atomic hydrogen was studied. Results of the UO 2 /H investigation indicates that reduction of UO 2 by atomic hydrogen proceeds by the production of water vapor and hypostoichiometric urania. Water vapor and aluminum metal are formed in the Al 2 O 3 /H system. The relative ease which UO 2 is reduced by atomic hydrogen compared with Al 2 O 3 is due to two factors. The first is related to the thermochemistry of the reactions. The second factor which favors efficient reduction of UO 2 but not of Al 2 O 3 is the oxygen diffusivity
Matter-wave scattering and guiding by atomic arrays
International Nuclear Information System (INIS)
Vaishnav, J. Y.; Walls, J. D.; Apratim, M.; Heller, E. J.
2007-01-01
We investigate the possibility that linear arrays of atoms can guide matter waves, much as fiber optics guide light. We model the atomic line as a quasi-one-dimensional array of s-wave point scatterers embedded in two-dimensions. Our theoretical study reveals how matter-wave guiding arises from the interplay of scattering phenomena with bands and conduction along the array. We discuss the conditions under which a straight or curved array of atoms can guide a beam focused at one end of the array
Many-body theory of charge transfer in hyperthermal atomic scattering
International Nuclear Information System (INIS)
Marston, J.B.; Andersson, D.R.; Behringer, E.R.; Cooper, B.H.; DiRubio, C.A.; Kimmel, G.A.; Richardson, C.
1993-01-01
We use the Newns-Anderson Hamiltonian to describe many-body electronic processes that occur when hyperthermal alkali atoms scatter off metallic surfaces. Following Brako and Newns, we expand the electronic many-body wave function in the number of particle-hole pairs (we keep terms up to and including a single particle-hole pair). We extend their earlier work by including level crossings, excited neutrals, and negative ions. The full set of equations of motion is integrated numerically, without further approximations, to obtain the many-body amplitudes as a function of time. The velocity and work-function dependence of final-state quantities such as the distribution of ion charges and excited atomic occupancies are compared with experiment. In particular, experiments that scatter alkali ions off clean Cu(001) surfaces in the energy range 5--1600 eV constrain the theory quantitatively. The neutralization probability of Na + ions shows a minimum at intermediate velocity in agreement with the theory. This behavior contrasts with that of K + , which shows virtually no neutralization, and with Li + , which exhibits a monotonically increasing neutral fraction with decreasing velocity. Particle-hole excitations are left behind in the metal during a fraction of the collision events; this dissipated energy is predicted to be quite small (on the order of tenths of an electron volt). Indeed, classical trajectory simulations of the surface dynamics account well for the observed energy loss, and thus provide some justification for our truncation of the equations of motion at the single particle-hole pair level. Li + scattering experiments off low work-function surfaces provide qualitative information on the importance of many-body effects. At sufficiently low work function, the negative ions predicted to occur are in fact observed
International Nuclear Information System (INIS)
Dávila, M E; Montero, I; Marele, A; Gómez-Rodríguez, J M; De Padova, P; Hennies, F; Pietzsch, A; Shariati, M N; Le Lay, G
2012-01-01
We have investigated the geometry and electronic structure of two different types of self-aligned silicon nanoribbons (SiNRs), forming either isolated SiNRs or a self-assembled 5 × 2/5 × 4 grating on an Ag(110) substrate, by scanning tunnelling microscopy and high resolution x-ray photoelectron spectroscopy. At room temperature we further adsorb on these SiNRs either atomic or molecular hydrogen. The hydrogen absorption process and hydrogenation mechanism are similar for isolated or 5 × 2/5 × 4 ordered SiNRs and are not site selective; the main difference arises from the fact that the isolated SiNRs are more easily attacked and destroyed faster. In fact, atomic hydrogen strongly interacts with any Si atoms, modifying their structural and electronic properties, while molecular hydrogen has first to dissociate. Hydrogen finally etches the Si nanoribbons and their complete removal from the Ag(110) surface could eventually be expected. (paper)
International Nuclear Information System (INIS)
Nichols, T.D.
1991-04-01
Measured rates of multiphoton ionization (MPI) from the ground state of atomic hydrogen by a linearly polarized, subpicosecond KrF laser pulse at 248 nm wavelength are compared to predictions of lowest-order perturbation theory, Floquet theory, and Keldysh-Faisal-Reiss (KFR) theory with and without Coulomb correction for peak irradiance of 3 x 10 12 W/cm 2 to 2 x 10 14 W/cm 2 . The Coulomb-corrected Keldysh model falls closest to the measured rates, the others being much higher or much lower. At 5 x 10 13 W/cm 2 , the number of ATI electrons decreased by a factor of approximately 40 with each additional photon absorbed. ATI of the molecular hydrogen background and of atoms from photodissociation of the molecules were also observed. The experiment employed a crossed-beam technique at ultrahigh vacuum with an rf-discharge atomic hydrogen source and a magnetic-bottle type electron time-of-flight spectrometer to count the electrons in the different ATI channels separately. The apparatus was calibrated to allow comparison of absolute as well as relative ionization rates to the theoretical predictions. This calibration involved measuring the distribution of irradiance in a focal volume that moved randomly and changed its size from time to time. A data collection system under computer control divided the time-of-flight spectra into bins according to the energy of each laser pulse. This is the first measurement of absolute rates of ATI in atomic hydrogen, and the first measurement of absolute test of MPI in atomic hydrogen without a large factor to account for multiple modes in the laser field. As such, the results of this work are important to the development of ATI theories, which presently differ by orders of magnitude in their prediction of the ionization rates. They are also important to recent calculations of temperatures in laser-heated plasmas, many of which incorporate KFR theory
International Nuclear Information System (INIS)
Filipovic, D.M.
1989-01-01
Electron-impact excitation of the larger- number noble-gas atoms is a way of understanding excitation mechanisms in atomic collisional processes. Krypton and xenon have the largest atomic number of all the stable noble gases. Therefore, effects dependent on the size of a target atom, such as alignment and orientation of the atomic outer shell charge cloud after collisional excitation, are best observed by studying these atoms. Normalized, absolute differential cross sections (DCS's) for the lowest electronic states of Kr and Xe atoms, at intermediate energies, are the subject of this report
High efficiency atomic hydrogen source
International Nuclear Information System (INIS)
Lagomarsino, V.; Bassi, D.; Bertok, E.; De Paz, M.; Tommasini, F.
1974-01-01
This work presents preliminary results of research intended to produce a M.W. discharge atomic hydrogen source with good dissociation at pressures larger than 10 torr. Analysis of the recombination process at these pressures shows that the volume recombination by three body collisions may be more important than wall recombination or loss of atoms by diffusion and flow outside the discharge region
International Nuclear Information System (INIS)
Damiani, Daniela D.; Cruz, Carlos M.; Pinnera, Ibrahin; Abreu, Yamiel; Leyva, Antonio
2015-01-01
New developments and simulations on regard to the interactions of incident gamma radiation over solids materials using the MCSAD (Monte Carlo Simulation of Atom Displacement) code are presented. In this code Monte Carlo algorithms are applied in order to sample all electrons and gamma interaction processes occurring during their transport through a solid target, especially those connected to the output of atom displacements events. Particularly, it is calculated the limit angle to elastic scattering for the electrons on a new approach, which allows correctly the splitting of the electron single processes at higher scattering angles. On this way, the probability of single electron scattering processes transferring high recoil atomic energy leading to atom displacement effects is calculated and consequently sampled in the MCSAD code. In addition, it is considered some other new theoretical aspects in order to improve previous versions, like the one concerning the selection of threshold energy for displacements at a given atom site in dependence of the atom recoil direction. (Author)
Computational challenges in atomic, molecular and optical physics.
Taylor, Kenneth T
2002-06-15
Six challenges are discussed. These are the laser-driven helium atom; the laser-driven hydrogen molecule and hydrogen molecular ion; electron scattering (with ionization) from one-electron atoms; the vibrational and rotational structure of molecules such as H(3)(+) and water at their dissociation limits; laser-heated clusters; and quantum degeneracy and Bose-Einstein condensation. The first four concern fundamental few-body systems where use of high-performance computing (HPC) is currently making possible accurate modelling from first principles. This leads to reliable predictions and support for laboratory experiment as well as true understanding of the dynamics. Important aspects of these challenges addressable only via a terascale facility are set out. Such a facility makes the last two challenges in the above list meaningfully accessible for the first time, and the scientific interest together with the prospective role for HPC in these is emphasized.
Electron-electron scattering and mobilities in semiconductors and quantum wells
International Nuclear Information System (INIS)
Lyo, S.K.
1986-01-01
The effect of electron-electron scattering on the mobility in semiconductors and semiconductor quantum wells is examined. A general exact formula is derived for the mobility, when the electron-electron collision rate is much faster than other scattering rates such as those by ionized impurities and phonons. In this limit, the transport relaxation rate is independent of the carrier's energy and contributions to the inverse mobility from individual scattering mechanism add up. The mobility becomes significantly reduced from its value in the absence of electron-electron scattering. When the collision rates are not necessarily dominated by electron-electron scattering, the mobility is calculated by the Kohler-Sondheimer variational method in the presence of ionized-impurity scattering and acoustic-phonon scattering in a nondegenerate two-dimensional quantum well
Semiempirical potentials for positron scattering by atoms
Energy Technology Data Exchange (ETDEWEB)
Assafrao, Denise; Walters, H. R. J.; Arretche, Felipe; Dutra, Adriano; Mohallem, J. R. [Departamento de Fisica, Universidade Federal do Espirito Santo, 29075-910, Vitoria, ES (Brazil); Department of Applied Mathematics and Theoretical Physics, Queen' s University, Belfast, BT7 1NN (United Kingdom); Departamento de Fisica, Universidade do Estado de Santa Catarina, 89223-100, Joinville, SC (Brazil); Laboratorio de Atomos e Moleculas Especiais, Departamento de Fisica, ICEx, Universidade Federal de Minas Gerais, PO Box 702, 30123-970, Belo Horizonte, MG (Brazil)
2011-08-15
We report calculations of differential and integral cross sections for positron scattering by noble gas and alkaline-earth atoms within the same methodology. The scattering potentials are constructed by scaling adiabatic potentials so that their minima coincide with the covalent radii of the target atoms. Elastic differential and integral cross sections are calculated for Ne, Ar, Be, and Mg, and the results are very close to experimental and best theoretical data. Particularly, elastic differential cross sections for Be and Mg at low energies are reported.
Electronic structure of the palladium hydride studied by compton scattering
Mizusaki, S; Yamaguchi, M; Hiraoka, N; Itou, M; Sakurai, Y
2003-01-01
The hydrogen-induced changes in the electronic structure of Pd have been investigated by Compton scattering experiments associated with theoretical calculations. Compton profiles (CPs) of single crystal of Pd and beta phase hydride PdH sub x (x=0.62-0.74) have been measured along the [100], [110] and [111] directions with a momentum resolution of 0.14-0.17 atomic units using 115 keV x-rays. The theoretical Compton profiles have been calculated from the wavefunctions obtained utilizing the full potential linearized augmented plane wave method within the local density approximation for Pd and stoichiometric PdH. The experimental and the theoretical results agreed well with respect to the difference in the CPs between PdH sub x and Pd, and the anisotropy in the CPs of Pd or PdH sub x. This study provides lines of evidence that upon hydride formation the lowest valance band of Pd is largely modified due to hybridization with H 1s-orbitals and the Fermi energy is raised into the sp-band. (author)
International Nuclear Information System (INIS)
Wampler, W.
1976-05-01
The physics of the dHvA effect is discussed and it is shown how it can be used to determine the Fermi surface geometry, the Fermi velocities and the local scattering rates. Dingle temperature measurements are discribed and discussed. Furthermore the way in which the samples were prepared is described. Also discussed are some aspects of the metallurgical behavior of hydrogen in copper which are relevant to the sample preparation such as solubility, diffusion, precipitation, and trapping at impurities. The experimental results are presented, and the local scattering rates are determined from the results. These are then compared with lifetimes from previously reported measurements on substitutional impurities in noble metals. The experimental results are found to be in excellent agreement with a recent calculation of the scattering rates for hydrogen in copper by Huisman and Weiss. The data is also analysed in terms of phase shifts using the Greens function theory of Holtzworth and Lee for scattering from interstitials. (HPOE) [de
About connection between atomic and hydrogen energy power
International Nuclear Information System (INIS)
Avdeeva, M.Zh.; Vecher, A.A.; Pan'kov, V.V.
2008-01-01
Possible interaction between atomic and hydrogen energy power has been discussed. The analysis of the result held shows that the electrical energy produced by the atomic reactor during the of-load hours can be involved into the process of obtaining hydrogen by electrolysis. In order to optimize the transportation and storage of hydrogen it is proposed to convert it into ammonia. The direct uses of ammonia as a fuel into the internal combustion engine and fuel cells are examined. (authors)
Classical theory of atom-surface scattering: The rainbow effect
Miret-Artés, Salvador; Pollak, Eli
2012-07-01
The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the “washboard model” in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.
Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.
Fugel, Malte; Jayatilaka, Dylan; Hupf, Emanuel; Overgaard, Jacob; Hathwar, Venkatesha R; Macchi, Piero; Turner, Michael J; Howard, Judith A K; Dolomanov, Oleg V; Puschmann, Horst; Iversen, Bo B; Bürgi, Hans-Beat; Grabowsky, Simon
2018-01-01
Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspherical atomic scattering factors obtained from stockholder partitioning of a theoretically determined tailor-made static electron density. HAR overcomes many of the known limitations of independent atom modelling (IAM), such as too short element-hydrogen distances, r ( X -H), or too large atomic displacement parameters (ADPs). This study probes the accuracy and precision of anisotropic hydrogen and non-hydrogen ADPs and of r ( X -H) values obtained from HAR. These quantities are compared and found to agree with those obtained from (i) accurate neutron diffraction data measured at the same temperatures as the X-ray data and (ii) multipole modelling (MM), an established alternative method for interpreting X-ray diffraction data with the help of aspherical atomic scattering factors. Results are presented for three chemically different systems: the aromatic hydro-carbon rubrene (orthorhombic 5,6,11,12-tetra-phenyl-tetracene), a co-crystal of zwitterionic betaine, imidazolium cations and picrate anions (BIPa), and the salt potassium hydrogen oxalate (KHOx). The non-hydrogen HAR-ADPs are as accurate and precise as the MM-ADPs. Both show excellent agreement with the neutron-based values and are superior to IAM-ADPs. The anisotropic hydrogen HAR-ADPs show a somewhat larger deviation from neutron-based values than the hydrogen SHADE-ADPs used in MM. Element-hydrogen bond lengths from HAR are in excellent agreement with those obtained from neutron diffraction experiments, although they are somewhat less precise. The residual density contour maps after HAR show fewer features than those after MM. Calculating the static electron density with the def2-TZVP basis set instead of the simpler def2-SVP one does not improve the refinement results significantly. All HARs were performed within the recently introduced HARt option implemented in the Olex2 program. They are easily launched
Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2
Directory of Open Access Journals (Sweden)
Malte Fugel
2018-01-01
Full Text Available Hirshfeld atom refinement (HAR is a novel X-ray structure refinement technique that employs aspherical atomic scattering factors obtained from stockholder partitioning of a theoretically determined tailor-made static electron density. HAR overcomes many of the known limitations of independent atom modelling (IAM, such as too short element–hydrogen distances, r(X—H, or too large atomic displacement parameters (ADPs. This study probes the accuracy and precision of anisotropic hydrogen and non-hydrogen ADPs and of r(X—H values obtained from HAR. These quantities are compared and found to agree with those obtained from (i accurate neutron diffraction data measured at the same temperatures as the X-ray data and (ii multipole modelling (MM, an established alternative method for interpreting X-ray diffraction data with the help of aspherical atomic scattering factors. Results are presented for three chemically different systems: the aromatic hydrocarbon rubrene (orthorhombic 5,6,11,12-tetraphenyltetracene, a co-crystal of zwitterionic betaine, imidazolium cations and picrate anions (BIPa, and the salt potassium hydrogen oxalate (KHOx. The non-hydrogen HAR-ADPs are as accurate and precise as the MM-ADPs. Both show excellent agreement with the neutron-based values and are superior to IAM-ADPs. The anisotropic hydrogen HAR-ADPs show a somewhat larger deviation from neutron-based values than the hydrogen SHADE-ADPs used in MM. Element–hydrogen bond lengths from HAR are in excellent agreement with those obtained from neutron diffraction experiments, although they are somewhat less precise. The residual density contour maps after HAR show fewer features than those after MM. Calculating the static electron density with the def2-TZVP basis set instead of the simpler def2-SVP one does not improve the refinement results significantly. All HARs were performed within the recently introduced HARt option implemented in the Olex2 program. They are easily
Emission and electron transitions in an atom interacting with an ultrashort electromagnetic pulse
International Nuclear Information System (INIS)
Matveev, V.I.
2003-01-01
Electron transitions and emission of an atom interacting with a spatially inhomogeneous ultrashort electromagnetic pulse are considered. The excitation and ionization probabilities are obtained as well as the spectra and cross sections of the reemission of such a pulse by atoms. By way of an example, one- and two-electron inelastic processes accompanying the interaction of ultrashort pulses with hydrogen- and helium-like atoms are considered. The developed technique makes it possible to take into account exactly the spatial nonuniformity of the ultrashort pulse field and photon momenta in the course of reemission
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]....
NESKA, Electron and Positron Scattering from Point Nuclei
International Nuclear Information System (INIS)
Idoeta, R.; Legarda, F.
2002-01-01
1 - Description of program or function: The Mott's differential cross section for the scattering of electrons and positrons by point nuclei without screening is calculated for any energy, atomic number and angle of scattering. 2 - Method of solution: We have summed the conditionally convergent series appearing in Mott's cross section using two consecutive transformations: the one of Yennie, Ravenhall and Wilson and that of Euler till we have seven times six significant figures repeated in the ratio of the Mott cross section to the classical Rutherford cross section. 3 - Restrictions on the complexity of the problem: Those appearing in the use of Mott's cross section for unscreened point nuclei
Optical potential study of electron scattering by rubidium
Energy Technology Data Exchange (ETDEWEB)
Chin, J. H.; Ratnavelu, K. [University of Malaya, Kuala Lumpur (Malaysia); Zhou, Y. [Harbin Institute of Technology, Harbin (China)
2011-10-15
The coupled-channel optical method (CCOM) has been implemented in a study of electronrubidium scattering. This method includes the continuum effect in the calculation via an ab-initio optical potential. Eight atomic states (5s, 5p, 4d, 6s, 6p, 5d, 7s, 7p) were used together with the continuum optical potential in the 5s-5s, 5s-5p, and 5p-5p coupling. The elastic, inelastic and total cross sections for electron-rubidium scattering at low and intermediate energies, ranging from 10 eV to 100 eV, are reported. The results are compared with available experimental and theoretical data.
High-intensity-laser-electron scattering
International Nuclear Information System (INIS)
Meyerhofer, D.D.
1997-01-01
In the field of an intense laser, photon-electron scattering becomes nonlinear when the oscillatory energy of the electron approaches its rest mass. The electron wave function is dressed by the field with a concomitant increase in the effective electron mass. When the photon energy in the electron rest frame is comparable to the electron rest mass, multiphoton Compton scattering occurs. When the photon energy is significantly lower than the electron rest mass, the electron acquires momentum from the photon field and emits harmonics. This paper reviews nonlinear photon-electron scattering processes and results from two recent experiments where they have been observed
Theoretical studies of the reactions of HCN with atomic hydrogen
International Nuclear Information System (INIS)
Bair, R.A.; Dunning, T.H. Jr.
1985-01-01
A comprehensive theoretical study has been made of the energetics of the important pathways involved in the reaction of hydrogen atoms with hydrogen cyanide. For each reaction ab initio GVB-CI calculations were carried out to determine the structures and vibrational frequencies of the reactants, transition states, and products; then POL-CI calculations were carried out to more accurately estimate the electronic contribution to the energetics of the reactions. The hydrogen abstraction reaction is calculated to be endoergic by 24 kcal/mol [expt. ΔH (0 K) = 16--19 kcal/mol] with a barrier of 31 kcal/mol in the forward direction and 6 kcal/mol in the reverse direction. For the hydrogen addition reactions, addition to the carbon atom is calculated to be exoergic by 19 kcal/mol with a barrier of 11 kcal/mol, while addition to the nitrogen center is essentially thermoneutral with a barrier of 17 kcal/mol. Calculations were also carried out on the isomerization reactions of the addition products. The cis→trans isomerization of HCNH has a barrier of only 10 kcal/mol with the trans isomer being more stable by 5 kcal/mol. The (1,2)-hydrogen migration reaction, converting H 2 CN to trans-HCNH, is endoergic by only 14 kcal/mol, but the calculated barrier for the transfer is 52 kcal/mol. The energy of the migration pathway thus lies above that of the dissociation--recombination pathway
Analysis of Excitation and Ionization of Atoms and Molecules by Electron Impact
Chaudhry, Afzal
2011-01-01
Analysis of Excitation and Ionization of Atoms and Molecules by Electron Impact, by Afzal Chaudhry and Hans Kleinpoppen, describes in detail the measurements of the partial and total doubly differential cross sections for the multiple-ionization of rare gas atoms by electron impact. These measurements show, among other trends, the role of Auger transitions in the production of multiply ionized atoms in the region where the incident electron energy is sufficient to produce inner shell ionization. Other processes like Coster-Kronig transitions and shake off also contribute towards increasing the charge of the ions. As discussed in the book, an incident electron having energy of 6 keV, for example, in a collision with xenon atom can remove up to nine electrons! The measurements of doubly differential cross sections for the dissociative and non-dissociative ionization of hydrogen, sulfur dioxide and sulfur hexa fluoride molecular gases are also explored. The results of the measurements for the sulfur dioxide mole...
Hoshino, Tomoki; Mori, Nobuya
2018-04-01
InGaN has a smaller electron effective mass and is expected to be used as a channel material for high-electron-mobility transistors. However, it is an alloy semiconductor with a random distribution of atoms, which introduces additional scattering mechanisms: alloy disorder and random dipole scatterings. In this work, we calculate the electron mobility in InGaN- and GaN-channel high-electron-mobility transistors (HEMTs) while taking into account acoustic deformation potential, polar optical phonon, alloy disorder, and random dipole scatterings. For InGaN-channel HEMTs, we find that not only alloy disorder but also random dipole scattering has a strong impact on the electron mobility and it significantly decreases as the In mole fraction of the channel increases. Our calculation also shows that the channel thickness w dependence of the mobility is rather weak when w > 1 nm for In0.1Ga0.9N-channel HEMTs.
Parent state swapping of resonances in electron-hydrogen molecule scattering
International Nuclear Information System (INIS)
Stibbe, D.T.
1997-01-01
Ab initio R-matrix scattering calculations are presented for electron-H 2 as a function of H 2 bond length. It is found that 2 Σ u + and 2Π u resonances in the 10 eV region appear to be associated with multiple 'parent' target states and that the resonances can swap parents as a function of internuclear separation. It is shown how these phenomena provide an explanation for the inconsistencies in previous assignments of resonances in this region and other anomalies such as pronounced isotopic effects. It is suggested that this parent swapping behaviour is likely to be a common feature of electron-impact excitation of other molecules and is particularly important for any models that include nuclear motion. (author)
International Nuclear Information System (INIS)
Liu Dongping; Zhang, Sam; Ong, S.-E.; Benstetter, Guenther; Du Hejun
2006-01-01
In this study, we have deposited hydrogen-free diamond-like carbon (DLC) films by using DC magnetron sputtering of graphite target at various r.f. bias voltages. Surface and nanoscale emission properties of these DLC films have been investigated using a combination of atomic force microscopy (AFM)-based nanowear tests and conducting-AFM, by simultaneously measuring the topography and the conductivity of the samples. Nanowear tests show that these DLC films are covered with the thin (1.5-2.0 nm) graphite-like layers at surfaces. Compared to the film bulk structure, the graphite-like surface layers are more conductive. The graphite-like surface layers significantly influence the electron emission properties of these films. Low-energy carbon species can be responsible for the formation of graphite-like surface layers. Nanoscale electron emission measurements have revealed the inhomogeneous emission nature of these films. The low-field emission from these films can be attributed to the existence of sp 2 -configured nanoclusters inside the films
'Atomic Bremsstrahlung': Retrospectives, current status and perspectives
International Nuclear Information System (INIS)
Amusia, M.Ya.
2006-01-01
We describe here the 'Atomic bremsstrahlung' (AB)-emission of continuous spectrum electromagnetic radiation, which is generated in collisions of particles that have internal deformable structure that includes positively and negatively charged constituents. The deformation of one or both colliding partners induces multiple, mainly dipole, time-dependent electrical moments that become a source of radiation. The history of AB invention is presented and its unusual in comparison to ordinary bremsstrahlung (OB) properties, are discussed. As examples, fast electron atom, non-relativistic and relativistic collisions are considered. Attention is given to ion-atom and atom-atom collisions. Specifics of 'elastic' and 'inelastic' (i.e. radiation accompanied by destruction of collision partners) AB will be mentioned. Attention will be given to possible manifestation of AB in nature and in some exotic systems, for instance scattering of electrons upon muonic hydrogen. Some cooperative effects connected to AB will be considered. New classical schemes similar to AB will be presented
Measuring the Weak Charge of the Proton via Elastic Electron-Proton Scattering
Energy Technology Data Exchange (ETDEWEB)
Jones, Donald C. [Univ. of Virginia, Charlottesville, VA (United States)
2015-10-01
The Qweak experiment which ran in Hall C at Jefferson Lab in Newport News, VA, and completed data taking in May 2012, measured the weak charge of the proton Q^{p}_{W} via elastic electron-proton scattering. Longitudinally polarized electrons were scattered from an unpolarized liquid hydrogen target. The helicity of the electron beam was flipped at approximately 1 kHz between left and right spin states. The Standard Model predicts a small parity-violating asymmetry of scattering rates between right and left helicity states due to the weak interaction. An initial result using 4% of the data was published in October 2013 [1] with a measured parity-violating asymmetry of -279 ± 35(stat) ± 31 (syst) ppb. This asymmetry, along with other data from parity-violating electron scattering experiments, provided the world's first determination of the weak charge of the proton. The weak charge of the proton was found to be ^{p}_{W} = 0.064 ± 0.012, in good agreement with the Standard Model prediction of ^{p}_{W}(SM) = 0.0708 ± 0.0003[2].
Laser-driven source of spin-polarized atomic hydrogen and deuterium
International Nuclear Information System (INIS)
Poelker, M.
1995-01-01
A laser-driven source of spin-polarized hydrogen (H) and deuterium (D) that relies on the technique of optical pumping spin exchange has been constructed. In this source, H or D atoms and potassium atoms flow continuously through a drifilm-coated spin-exchange cell where potassium atoms are optically pumped with circularly-polarized laser light in a high magnetic field. The H or D atoms become polarized through spin-exchange collisions with polarized potassium atoms. High electron polarization (∼80%) has been measured for H and D atoms at flow rates ∼2x10 17 atoms/s. Lower polarization values are measured for flow rates exceeding 1x10 18 atoms/s. In this paper, we describe the performance of the laser-driven source as a function of H and D atomic flow rate, magnetic field strength, alkali density and pump-laser power. Polarization measurements as a function of flow rate and magnetic field suggest that, despite a high magnetic field, atoms within the optical-pumping spin-exchange apparatus evolve to spin-temperature equilibrium which results in direct polarization of the H and D nuclei. (orig.)
Electron scattering for exotic nuclei
Indian Academy of Sciences (India)
2014-11-04
Nov 4, 2014 ... A brand-new electron scattering facility, the SCRIT Electron Scattering Facility, will soon start its operation at RIKEN RI Beam Factory, Japan. This is the world's first electron scattering facility dedicated to the structure studies of short-lived nuclei. The goal of this facility is to determine the charge density ...
Energy Technology Data Exchange (ETDEWEB)
Fukada, Noboru; Imura, Takeshi; Hiraki, Akio [Osaka Univ., Suita (Japan). Faculty of Engineering; Itahashi, Takahisa; Fukuda, Tomokazu; Tanaka, Masayoshi
1982-09-01
We have drastically improved the sensitivity of the nuclear elastic scattering (NES) method for determining hydrogen concentrations in hydrogenated amorphous silicon (a-Si:H) films. A beam of 100 MeV /sup 3/He/sup 2 +/ ions was used in the experiment. By taking the coincidence of detection of the scattered /sup 3/He ion with that of the recoil proton, we could achieve a sensitivity of 0.1 atomic percent with a precision of about 1 percent for 1 ..mu..m films.
Moeller scattering with unpolarized electrons for the development of a Moeller polarimeter at ELSA
International Nuclear Information System (INIS)
Hueffer, C.
1992-07-01
In future experiments with polarized electrons are planned at ELSA, so it is necessary to measure the polarisation of the extracted electron beam. One possibility is to use the method of Moeller-scattering. A suitable arrangement with two lucite Cerenkov-detectors has been investigated and Moeller-scattering with unpolarized electrons has been studied. A low noise-to-signal-ratio in the time spectra allowed to separate Moeller events from background. Therefore it was possible to observe the linear dependence of Moeller-scattering-events on the atomic number of the target foil and on the current of the extracted electron beam. With regard to planned experiments it was important to show that the separation of the Moeller-electrons from the primary beam by the use of one single dipole magnet has been succesful. (orig.) [de
International Nuclear Information System (INIS)
Barbieri, R.S.
1985-01-01
Differential Elastic Cross Sections for electrons scattered by osub(2) and Ar in the angular range 5 sup(0)- 140 sup(0) were measured in the energy range between 300 and 1000 eV. The Relative Flow Technique proposed by SRIVASTAVA et alii (1975) was used. Absolute Differential Elastic Cross Section data from DuBOIS and RUDD (1976) for Nsub(2) were stablished as a secondary standard. Our obtained results for Ar at 400, 800 and 1000 eV were compared against experimental and theoretical results available in the literature. For molecular Oxygen at 300, 400, 800 and 1000 eV our experimental data were compared with values from other authors and also theoretical values from Independent Atom Model including Multiple Intramolecular Scattering. Results for Ar at 1000 eV in the angular range between 60 sup(0) and 140 sup(0) and for osub(2) at 800 and 100 eV, between 5 sup(0) and 120 sup(0), were reported for the first time. (author)
Diffraction and angular momentum effects in semiclassical atomic scattering theory
International Nuclear Information System (INIS)
Russek, A.
1979-01-01
The semiclassical scattering theory of Mott and Massey and Ford and Wheeler is here extended to multichannel scattering as occurs at a crossing or pseudocrossing of the transient molecule formed by the colliding atoms. The generalized theory incorporates both interference and diffraction phenomena, but the emphasis in this work is on diffraction. For small-angle scattering, diffraction effects become broader, not narrower, as the collision energy increases: ΔbΔtau > or = h[E/sub inc//(2m)]/sup 1/2/ relates the uncertainties in impact parameter b and reduced scattering angle tau = E/sub inc/theta, and determines the range in b required to resolve a structure in the deflection function of height Δtau. In the kilovolt range of collision energies, the effects of local maxima and minima in the deflection function are washed out, and the Airy-function approximation of Ford and Wheeler is inappropriate to describe the differential cross section. More generally, it is shown that at keV collision energies the stationary-phase approximation, heretofore essential in the reduction to the semiclassical limit, breaks down in the vicinity of a level crossing. An approximate theorem is proposed which remains valid in this region and elsewhere reduces to the standard stationary-phase approximation. Several illustrative examples are considered. A separate development treats the effect on the differential scattering cross section of a change in electronic angular momentum when electronic excitation occurs
Charge exchange cross sections in slow collisions of Si3+ with Hydrogen atom
Joseph, Dwayne; Quashie, Edwin; Saha, Bidhan
2011-05-01
In recent years both the experimental and theoretical studies of electron transfer in ion-atom collisions have progressed considerably. Accurate determination of the cross sections and an understanding of the dynamics of the electron-capture process by multiply charged ions from atomic hydrogen over a wide range of projectile velocities are important in various field ranging from fusion plasma to astrophysics. The soft X-ray emission from comets has been explained by charge transfer of solar wind ions, among them Si3+, with neutrals in the cometary gas vapor. The cross sections are evaluated using the (a) full quantum and (b) semi-classical molecular orbital close coupling (MOCC) methods. Adiabatic potentials and wave functions for relavent singlet and triplet states are generated using the MRDCI structure codes. Details will be presented at the conference. In recent years both the experimental and theoretical studies of electron transfer in ion-atom collisions have progressed considerably. Accurate determination of the cross sections and an understanding of the dynamics of the electron-capture process by multiply charged ions from atomic hydrogen over a wide range of projectile velocities are important in various field ranging from fusion plasma to astrophysics. The soft X-ray emission from comets has been explained by charge transfer of solar wind ions, among them Si3+, with neutrals in the cometary gas vapor. The cross sections are evaluated using the (a) full quantum and (b) semi-classical molecular orbital close coupling (MOCC) methods. Adiabatic potentials and wave functions for relavent singlet and triplet states are generated using the MRDCI structure codes. Details will be presented at the conference. Work supported by NSF CREST project (grant #0630370).
Interaction of atomic hydrogen with ethylene adsorbed on nickel films
International Nuclear Information System (INIS)
Korchak, V.N.; Tret'yakov, I.I.; Kislyuk, M.U.
1976-01-01
The reactivity of ethylene adsorbed on the pure films of nickel at various temperatures was studied with respect to hydrogen atoms generated in the gaseous phase. The experiments were conducted in a glass vacuum apparatus enabling one to obtain the highest vacuum up to 2x20 -10 torr. The catalyst, nickel films, was produced by their deposition onto the walls of the glass reactor at a pressure of the residual gas of 10 -9 torr and a temperature of the walls of 25 deg C. Gas purity was analyzed by the mass spectrometric method. The ethylene adsorbed at the temperatures below 173 deg K reacted readily with the hydrogen atoms to yield ethane. The process ran without practically any activation energy involved and was limited by the attachment of the first hydrogen atom to the ethylene molecule. The efficiency of this interaction was 0.02 of the number of the hydrogen atoms collisions against the surface occupied by the ethylene. The adsorption of the ethylene at room and higher temperatures was accompanied by its disproportioning with the release of the hydrogen into the gaseous phase and a serious destruction of the ethylene molecules adsorbed to produce hydrogen residues interacting with neither molecular nor atomic hydrogen [ru
International Nuclear Information System (INIS)
Casini, Roberto
2005-01-01
We derive a formalism for the computation of resonance-scattering polarization of hydrogen lines in the presence of simultaneous magnetic and electric fields, within a framework of the quantum theory of polarized line formation in the limit of complete frequency redistribution and of collisionless regime. Quantum interferences between fine-structure levels are included in this formalism. In the presence of a magnetic field, these interferences affect, together with the magnetic Hanle effect, the polarization of the atomic levels. In the presence of an electric field, interferences between distinct orbital configurations are also induced, further affecting the polarization of the hydrogen levels. In turn, the electric field is expected to affect the polarization of the atomic levels (electric Hanle effect), in a way analogous to the magnetic Hanle effect. We find that the simultaneous action of electric and magnetic fields give rise to complicated patterns of polarization and depolarization regimes, for varying geometries and field strengths
Advances in positron and electron scattering*
Limão-Vieira, Paulo; García, Gustavo; Krishnakumar, E.; Petrović, Zoran; Sullivan, James; Tanuma, Hajime
2016-10-01
The topical issue on Advances in Positron and Electron Scattering" combines contributions from POSMOL 2015 together with others devoted to celebrate the unprecedented scientific careers of our loyal colleagues and trusted friends Steve Buckman (Australian National University, Australia) and Michael Allan (University of Fribourg, Switzerland) on the occasion of their retirements. POSMOL 2015, the XVIII International Workshop on Low-Energy Positron and Positronium Physics and the XIX International Symposium on Electron-Molecule Collisions and Swarms, was held at Universidade NOVA de Lisboa, Lisboa, Portugal, from 17-20 July 2015. The international workshop and symposium allowed to achieve a very privileged forum of sharing and developing our scientific expertise on current aspects of positron, positronium and antiproton interactions with electrons, atoms, molecules and solid surfaces, and related topics, as well as electron interactions with molecules in both gaseous and condensed phases. Particular topics include studies of electron interactions with biomolecules, electron induced surface chemistry and the study of plasma processes. Recent developments in the study of swarms are also fully addressed.
Atomic capture of negative mesons in hydrogen
International Nuclear Information System (INIS)
Leon, M.
1979-01-01
After a brief description of the present state of theoretical understanding of atomic capture of negative mesons, a very simple model calculation of negative muon capture by the simplest atoms, hydrogen is described. Also the possibility of generalizing these results to more complicated atoms and even molecules is noted. 15 references
International Nuclear Information System (INIS)
Dharma-wardana, M.W.C.; Grimaldi, F.; Lecourt, A.; Pellissier, J.
1980-01-01
The one-particle hydrogenic Green's function has been calculated for a partially ionized plasma consisting of hydrogen atoms, electrons, and protons at high temperatures. The theoretical method extends a previous publication and involves an evaluation of the mass operator in the Dyson equation to include proper self-energy parts to ''all orders'' in the screened interaction. This mass operator characterizes the effective micropotential felt by the atom in the plasma and determines all of the one-particle properties and some two-particle properties associated with the atomic subsystem. The first-order mass operator is nonzero only for exchange scattering, which leads to a frequency-independent exchange shift. This temperature- and density-dependent theory of the exchange shift replaces the usual semiphenomenological schemes based on the Slater-Kohn-Sham type of theory. The exchange-shifted Green's functions are used in evaluating the higher-order contributions. Computer calculations and the resolution of the poles of the Green's function lead to level shifts, widths, and spectral functions. These are calculated within both the second-order and the all-order theory. The second-order theory, which may be valid at sufficiently high densities and in turbulent plasmas, overemphasises the atom-plasmon coupling and shows new structures. The inclusion of contributions beyond second order removes these structures and produces a more ''conventional'' spectral-intensity function. The effects of center-of-mass motion on the level shifts and level profiles are investigated and the onset of plasma instabilities touched upon. These calculations make contact with the work on ''plasma-polarization shifts'' and provide an approach to q,ω-dependent plasma microfields
Amplitudes and state parameters from ion- and atom-atom excitation processes
International Nuclear Information System (INIS)
Andersen, T.; Horsdal-Pedersen, E.
1984-01-01
This chapter examines single collisions between two atomic species, one of which is initially in a 1 S state (there is only one initial spin channel). The collisions are characterized by a definite scattering plane and a definite orientation. Topics considered include an angular correlation between scattered particles and autoionization electrons or polarized photons emitted from states excited in atomic collisions (photon emission, electron emission, selectivity excited target atoms), experimental methods for obtaining information on the alignment and orientation parameters of atoms or ions excited in specific collisions, results of experiments and numerical calculations (quasi-oneelectron systems, He + -He collisions, other collision systems), and future aspects and possible applications of the polarizedphoton, scattered-particle coincidence techniques to atomic spectroscopy
International Nuclear Information System (INIS)
Howald, A.M.
1983-01-01
Measurements of charge changing and excitation cross sections for 1-25 keV beams of hydrogen atoms and ions incident on a sodium vapor target are reported. The charge changing cross sections are for reactions in which the incident H ion or atom gains or loses an electron during a collision with a Na atoms to form a hydrogen ion or atom in a different charge state. The six cross sections measured are sigma/sub +0/ and sigma/sub +-/ for incident protons, sigma/sub -0/ and sigma/sub -+/ for incident H - ions, and sigma/sub g-/ and sigma/sub g+/ for incident H(1s) atoms. Measurements are also reported for the negative, neutral, and positve equilibrium fractions for H beams in thick Na targets. The excitation cross sections are for reactions in which the Na target atom is excited to the 3p level by a collision with a H atom or ion. The five cross sections measured are for incident H + , H 2 + , H 3 + , and H - ions, and for H(1s) atoms. These cross sections are measured using a new technique that compares them directly to the known cross section for excitation by electron impact
Ueda, Yoshihiro; Suzuki, Yasumitsu; Watanabe, Kazuyuki
2018-02-01
Angle-resolved secondary electron emission (ARSEE) spectra were analyzed for two-dimensional atomic sheets using a time-dependent first-principles simulation of electron scattering. We demonstrate that the calculated ARSEE spectra capture the unoccupied band structure of the atomic sheets. The excitation dynamics that lead to SEE have also been revealed by the time-dependent Kohn-Sham decomposition scheme. In the present study, the mechanism for the experimentally observed ARSEE from atomic sheets is elucidated with respect to both energetics and the dynamical aspects of SEE.
Dynamic conductivity and partial ionization in dense fluid hydrogen
Zaghoo, Mohamed
2018-04-01
A theoretical description for optical conduction experiments in dense fluid hydrogen is presented. Different quantum statistical approaches are used to describe the mechanism of electronic transport in hydrogen's high-temperature dense phase. We show that at the onset of the metallic transition, optical conduction could be described by a strong rise in atomic polarizability, due to increased ionization, whereas in the highly degenerate limit, the Ziman weak scattering model better accounts for the observed saturation of reflectance. The inclusion of effects of partial ionization in the highly degenerate region provides great agreement with experimental results. Hydrogen's fluid metallic state is revealed to be a partially ionized free-electron plasma. Our results provide some of the first theoretical transport models that are experimentally benchmarked, as well as an important guide for future studies.
Production of hyperthermal hydrogen atoms by an arc discharge
International Nuclear Information System (INIS)
Samano, E.C.
1993-01-01
A magnetically confined thermal electric arc gas heater has been designed and built as a suitable source of heat for dissociating hydrogen molecules with energy in the range of a few eV. Specifically, the average beam kinetic energy is determined to be 1.5 eV, the dissociation rate is 0.5 atoms per molecule and the atom beam intensity in the forward direction is 1018 atoms/sr-sec. The working pressure in the arc discharge region is from 15 to 25 torr. This novel atom source has been successfully ignited and operated with pure hydrogen during several hours of continuous performance, maintaining its characteristics. The hyperthermal hydrogen atom beam, which is obtained from this source is analyzed and characterized in a high vacuum system, the characterization of the atom beam is accomplished by two different methods: calorimetry and surface ionization. Calorimetic sensor were used for detecting the atom beam by measuring the delivered power of the impinging atoms on the sensor surface. In the second approach an H-surface production backscattering experiment from a low work function surface was conducted. The validity of these two methods is discussed, and the results are compared. The different collision mechanisms to dissociate and ionize hydrogen molecules in the arch discharge are reviewed, as well as the physics of electric arcs. Finally, a Monte Carlo simulation program is used to calculate the ionization probability of low energy atoms perpendicularly reflected from a surface converter, as a model for atom surface ionization
Laser spectroscopy of muonic hydrogen and the puzzling proton
International Nuclear Information System (INIS)
Pohl, Randolf
2016-01-01
Laser spectroscopy of muonic hydrogen atoms, μp, has revealed a proton root-mean-square (rms) charge radius r_E that is an order of magnitude more accurate than the CODATA world average from elastic electron–proton scattering and precision spectroscopy of regular (electronic) hydrogen. Interestingly, though, the value of r_E from μp is 4%, or 7 combined standard deviations smaller than the CODATA value of r_E. This discrepancy has been coined “proton radius puzzle”. We summarize the experiment and give a brief overview of the theory in muonic hydrogen. Finally we discuss some possible scenarios for the resolution of the “proton radius puzzle”. (author)
Electron spectroscopy of collisional excited atoms
International Nuclear Information System (INIS)
Straten, P. van der.
1987-01-01
In this thesis measurements are described in which coincidences are detected between scattered projectiles and emitted electrons. This yields information on two-electron excitation processes. In order to show what can be learnt from coincidence experiments a detailed theoretical analysis is given. The transition amplitudes, which contain all the information, are introduced (ch.2). In ch.3 the experimental set-up is shown. The results for the Li + -He system are shown in ch. 7 and are compared with predictions based on the Molecular-Orbitalmodel which however does not account for two-excitation mechanisms. With the transition amplitudes also the wave function of the excited atom has been completely determined. In ch.8 the shape of the electron cloud, induced by the collision, is derived from the amplitudes. The relation between the oscillatory motion of this cloud after the collision and the correlation between the two electrons of the excited atom is discussed. In ch. 6 it is shown that the broad structures in the non-coincident energy spectra of the Li + -He system are erroneously interpretated as a result of electron emission from the (Li-He) + -quasimolecule. A model is presented which explains, based on the results obtained from the coincidence measurements, these broad structures. In ch. 4 the Post-Collision Interaction process is treated. It is shown that for high-energy collisions, in contrast with general assumptions, PCI is important. In ch. 5 the importance of PCI-processes in photoionization of atoms, followed by Auger decay, are studied. From the formulas derived in ch. 4 simple analytical results are obtained. These are applied to recent experiments and good agreement is achieved. 140 refs.; 55 figs.; 9 tabs
Positronium collisions with atoms and molecules
Fabrikant, I. I.; Gribakin, G. F.; Wilde, R. S.
2017-11-01
We review recent theoretical efforts to explain observed similarities between electron-atom and positronium(Ps)-atom scattering which also extends to molecular targets. In the range of the projectile velocities above the threshold for Ps ionization (break-up) this similarity can be explained in terms of quasi-free electron scattering and impulse approximation. However, for lower Ps velocities more sophisticated methods should be developed. Our calculations of Ps scattering by heavy noble-gas atoms agree well with experiments at Ps velocities above the Ps ionization threshold. However, in contrast to electron scattering cross sections, at lower velocities they exhibit maxima whereas the experimental cross sections tend to decrease toward lower velocities indicating the same similarity with electron scattering cross section observed above the threshold. Our preliminary results for Ps-N2 scattering confirm experimental observation of a resonance similar to the ∏ g resonance in electron-N2 scattering.
International Nuclear Information System (INIS)
Van Aert, S.; Verbeeck, J.; Erni, R.; Bals, S.; Luysberg, M.; Dyck, D. Van; Tendeloo, G. Van
2009-01-01
A model-based method is proposed to relatively quantify the chemical composition of atomic columns using high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) images. The method is based on a quantification of the total intensity of the scattered electrons for the individual atomic columns using statistical parameter estimation theory. In order to apply this theory, a model is required describing the image contrast of the HAADF STEM images. Therefore, a simple, effective incoherent model has been assumed which takes the probe intensity profile into account. The scattered intensities can then be estimated by fitting this model to an experimental HAADF STEM image. These estimates are used as a performance measure to distinguish between different atomic column types and to identify the nature of unknown columns with good accuracy and precision using statistical hypothesis testing. The reliability of the method is supported by means of simulated HAADF STEM images as well as a combination of experimental images and electron energy-loss spectra. It is experimentally shown that statistically meaningful information on the composition of individual columns can be obtained even if the difference in averaged atomic number Z is only 3. Using this method, quantitative mapping at atomic resolution using HAADF STEM images only has become possible without the need of simultaneously recorded electron energy loss spectra.
Spectroscopic studies of hydrogen atom and molecule collisions: Performance report
International Nuclear Information System (INIS)
Kielkopf, J.
1986-01-01
This research is concerned with spectroscopic measurements of collisions in atomic and molecular hydrogen in order to clarify the basic physical processes that take place during radiative collisions and to provide experimental values for systems where the theoretical analysis is tractable. To this end, we proposed to measure from the cores to the far wings the profiles of the spectral lines of atomic hydrogen broadened by molecular hydrogen and noble gases, and to study energy transfer in the atom and molecule
Plasma-screening effects upon energy levels and electron scattering from neutral and ionized caesium
International Nuclear Information System (INIS)
Chin, Y.J.; Radtke, R.; Zimmermann, R.
1988-01-01
Using interaction potentials screened with the Debye-Hueckel length, the effects of plasma shielding on energy levels and electrons scattering from neutral and ionized caesium are estimated. Both energy levels and atomic scattering cross-sections are found to be sensitive to the inclusion of screening. Relating to the scattering by the Cs + ion, a low-energy resonance near E = 0.3 Ryd is found which arises from the f-wave phase shift and reflects the individual behaviour of the scattering ion. (author)
Plasma-screening effects upon energy levels and electron scattering from neutral and ionized caesium
Energy Technology Data Exchange (ETDEWEB)
Chin, Y J; Radtke, R; Zimmermann, R
1988-01-01
Using interaction potentials screened with the Debye-Hueckel length, the effects of plasma shielding on energy levels and electrons scattering from neutral and ionized caesium are estimated. Both energy levels and atomic scattering cross-sections are found to be sensitive to the inclusion of screening. Relating to the scattering by the Cs/sup +/ ion, a low-energy resonance near E = 0.3 Ryd is found which arises from the f-wave phase shift and reflects the individual behaviour of the scattering ion.
Measurement of angular differential cross sections at the SSL Atomic Scattering Facility
International Nuclear Information System (INIS)
Kvale, T.J.
1988-01-01
The design of the SSL Atomic Scattering Facility (ASF) located at the NASA/Marshall Space Flight Center as well as some of the initial experiments to be performed with it, are covered. The goal is to develop an apparatus capable of measuring angular differential cross sections (ADCS) for the scattering of 2 to 14 eV atomic oxygen from various gaseous targets. At present little is known about atomic oxygen scattering with kinetic energies of a few eV. This apparatus is designed to increase the understanding of collisions in this energy region. Atomic oxygen scattering processes are of vital interest to NASA because the space shuttle as well as other low earth orbit satellites will be subjected to a flux of 5 eV atomic oxygen on the ram surfaces while in orbit. The primary experiments will involve the measurements of ADCS for atomic oxygen scattering from gaseous targets (in particular, molecular nitrogen). These, as well as the related initial experiments involving thermal He scattering from N2 and O2 targets will be described
Electron-atom collisions in a laser field
International Nuclear Information System (INIS)
Ehlotzky, F.
1998-01-01
The present work is a report on recent progress made in our understanding of electron-atom collisions in a laser field. To some extent it is a continuation of a previous review covering a somewhat larger subject (Can. J. Phys. 63 (1985)). We shall discuss the present status of investigations in this field from the theoretical as well as experimental point of view but most of the report will be devoted to an analysis of the various approximation schemes used at present in this field to describe the different aspects of laser-assisted electron-atom interactions. As the table of contents shows, most of the work done so far is treating the atom as a spectator, described by a potential and only very little has been achieved over the years to include the atomic structure into consideration since the inclusion of these structure effects poses considerable computational problems. Since, for example, multiphoton ionization and its inverse process laser-assisted recombination may be considered as one half of a scattering process, it is quite natural that some of the theoretical techniques described here are also of interest for the treatment of other multiphoton processes not considered here since there are several other recent reviews available on these topics. (orig.)
Low-energy positron and electron scattering from nitrogen dioxide
International Nuclear Information System (INIS)
Chiari, Luca; Brunger, M J; Zecca, Antonio; García, Gustavo; Blanco, Francisco
2013-01-01
Total cross section (TCS) measurements for positron scattering from nitrogen dioxide (NO 2 ) are presented in the energy range 0.2–40 eV. The TCS, the elastic integral and differential cross sections, and the integral cross section accounting of all the inelastic processes (including positronium formation) have also been computed using the independent atom model with screening corrected additivity rule (IAM-SCAR) for incident energies from 1 to 1000 eV. A qualitative level of agreement is found between the present TCS experiment and theory at the common energies. As no previous measurements or calculations for positron–NO 2 scattering exist in the literature, we also computed the TCS for electron collisions with NO 2 employing the IAM-SCAR method. A comparison of those results to the present positron cross sections and the earlier electron-impact data and calculations is provided. To investigate the role that chemical substitution plays in positron scattering phenomena, we also compare the present positron–NO 2 data with the TCSs measured at the University of Trento for positron scattering from N 2 O and CO 2 . (paper)
Parity Violation in Forward Angle Elastic Electron-Proton Scattering
Energy Technology Data Exchange (ETDEWEB)
Miller, IV, Grady Wilson [Princeton Univ., NJ (United States)
2001-01-01
We have measured the parity-violating electroweak asymmetry in the elastic scattering of polarized electrons from the proton at Jefferson Laboratory. The kinematic point (θ_{lab} = 12.3 deg. and (Q^{2}) = 0.48 (GeV/c)^{2}) is chosen to provide sensitivity to the strange electric form factor G^{s}_{E}. A 3.36 GeV beam of longitudinally polarized electrons was scattered from protons in a liquid hydrogen target. The scattered flux was detected by a pair of spectrometers which focussed the elastically-scattered electrons onto total-absorption detectors. The detector signals were integrated and digitized by a custom data acquisition system. A feedback system reduced systematic errors by controlling helicity-correlated beam intensity differences at the sub-ppm (part per million) level. The experimental result, A = 14.5 +/- 2.0 (stat) ± 1.1 (syst) ppm, is consistent with the electroweak Standard Model with no additional contributions from strange quarks. In particular, the measurement implies G^{S}_{E} + 0.39 G^{s}_{M} = 0.023 ± 0.040 ± 0.026 (ζG^{n}_{E}), where the last uncertainty is due to the estimated uncertainty in the neutron electric form factor G^{n}_{E} . This result represents the first experimental constraint of the strange electric form factor.
International Nuclear Information System (INIS)
Mestnik Filho, J.; Vinhas, L.A.
1988-08-01
The vibrational localized motions of hydrogen in the storage compound Ti 0.8 Zr 0.2 CrMnH 3 have been studied by slow neutron scattering, utilizing a berilium-filter-time-of-flight spectrometer. An energy distribution, consisting of therre peaks 50 MeV wide (FWHM), corresponding to the energy transfer of 85, 115 and 141 MeV has been observed and was attributed to hydrogen localized vibrations in three types of interstices which differs in composition of Ti and Zr atoms. From the analysis of the observed peaks intensities, it was concluded that the lowest measured hydrogen vibrational frequency is correlated with interstices that are rich in zirconium atoms whereas the highest frequency is due o interstices rich in titanium atoms. Therefore the larger radius of the the Zr atoms leads to the formation of interstices with larger intersticial hole sizes, which, in turn, makes possible the absorption of hydrogen in this compound, in contrast to an isostructural compound which contains only atoms with smaller radii, like Ti, in place of the atomic group Ti 0.8 Zr 0.2 . (author) [pt
Continuum orbital approximations in weak-coupling theories for inelastic electron scattering
International Nuclear Information System (INIS)
Peek, J.M.; Mann, J.B.
1977-01-01
Two approximations, motivated by heavy-particle scattering theory, are tested for weak-coupling electron-atom (ion) inelastic scattering theory. They consist of replacing the one-electron scattering orbitals by their Langer uniform approximations and the use of an average trajectory approximation which entirely avoids the necessity for generating continuum orbitals. Numerical tests for a dipole-allowed and a dipole-forbidden event, based on Coulomb-Born theory with exchange neglected, reveal the error trends. It is concluded that the uniform approximation gives a satisfactory prediction for traditional weak-coupling theories while the average approximation should be limited to collision energies exceeding at least twice the threshold energy. The accuracy for both approximations is higher for positive ions than for neutral targets. Partial-wave collision-strength data indicate that greater care should be exercised in using these approximations to predict quantities differential in the scattering angle. An application to the 2s 2 S-2p 2 P transition in Ne VIII is presented
The g-factor of the bound electron in hydrogenic ions
International Nuclear Information System (INIS)
Quint, Wolfgang
2001-01-01
We report on the measurement of the g-factor of the electron bound in an atomic ion. A single hydrogenic ion ( 12 C 5+ ) is stored in a Penning trap. The electronic spin state of the ion is monitored via the continuous Stern-Gerlach effect in a quantum non-demolition measurement. Quantum jumps between the two spin states (spin up and spin down) are induced by a microwave field at the spin precession frequency of the bound electron. The g-factor of the bound electron is obtained by varying the microwave frequency and counting the number of spin flips for a fixed time interval. Applications of the continuous Stern-Gerlach effect include high-accuracy tests of bound-state quantum electrodynamics (QED), the measurement of the atomic mass of the electron, the determination of the fine structure constant α, and the measurement of nuclear g-factors
Fixed energy inversion of 5 eV e-Xe atom scattering
International Nuclear Information System (INIS)
Lovell, A.; Amos, K.
2000-01-01
Fixed energy inverse scattering theory has been used to define central and spin-orbit Schroedinger potentials for the scattering of 5 eV polarized electrons from Xe atoms. The results are typical for a range of such data; including energies above threshold when the potentials become complex. The phase shifts obtained from an analysis of the measured differential cross section and analyzing power has been used as input data. Both semi-classical (WKB) and fully quantal inversion methods have been used to extract central and spin-orbit interactions. The analysis shows that information additional to the set of input phase shifts extracted from this (and similar) data may be needed to ascertain physical potentials
Energy Technology Data Exchange (ETDEWEB)
Zhou, L.; Callcott, T.A.; Jia, J.J. [Univ. of Tennessee, Knoxville, TN (United States)] [and others
1997-04-01
Zn M{sub 2,3} soft x-ray fluorescence (SXF) spectra of ZnS and ZnS{sub .5}Se{sub .5} excited near threshold show strong inelastic scattering effects that can be explained using a simple model and an inelastic scattering theory based on second order perturbation theory. This scattering is often called electronic resonance Raman scattering. Tulkki and Aberg have developed this theory in detail for atomic systems, but their treatment can be applied to solid systems by utilizing electronic states characteristic of solids rather than of atomic systems.
Energy Technology Data Exchange (ETDEWEB)
de Almeida, Valmor F. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Liu, Hongjun [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Herwig, Kenneth W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Kidder, Michelle [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2016-01-25
That incoherent scattering from protiated molecular liquids adds a constant background to the measured scattering intensity is well known, but less appreciated is the fact that coherent scattering is also induced by the presence of hydrogen in a deuterated liquid. In fact, the scattering intensity can be very sensitive, in the small-q region, with respect to the amounts and distribution of residual H in the system. We used 1,4-dioxane liquid to demonstrate that the partial structure factors of the HD and DD atom pairs contribute significantly to inter-molecular scattering and that uncertainty in the extent of deuteration account for discrepancies between simulations and measurements. Both contributions to uncertainty have similar magnitudes: scattering interference of the hydrogen-deuterium pair, and complementary interference from the deuterium-deuterium pair by virtue of chemical inhomogeneity. This situation arises in practice since deuteration of liquids is often 99% or less. A combined experimental and extensive computational study of static thermal neutron scattering of 1,4-dioxane demonstrates the foregoing. We show, through simulations, that the reason for the differences is the content of protiated dioxane (vendors quote 1%). We estimate that up to 5% (at 298K and at 343K) protiated mole fraction may be involved in generating the scattering differences. Finally, we find that the particular distribution of hydrogen in the protiated molecules affects the results significantly; here we considered molecules to be either fully protiated or fully deuterated. This scenario best reconciles the computational and experimental results, and leads us to speculate that the deuteration synthesis process tends to leave a molecule either fully deuterated or fully protiated. Although we have used 1,4-dioxane as a model liquid, the effects described in this study extend to similar liquids and similar systematic experimental/computational studies can be performed to either
Excitation and charge transfer in low-energy hydrogen atom collisions with neutral oxygen
Barklem, P. S.
2018-02-01
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been studied theoretically using a previously presented method based on an asymptotic two-electron linear combination of atomic orbitals (LCAO) model of ionic-covalent interactions in the neutral atom-hydrogen-atom system, together with the multichannel Landau-Zener model. The method has been extended to include configurations involving excited states of hydrogen using an estimate for the two-electron transition coupling, but this extension was found to not lead to any remarkably high rates. Rate coefficients are calculated for temperatures in the range 1000-20 000 K, and charge transfer and (de)excitation processes involving the first excited S-states, 4s.5So and 4s.3So, are found to have the highest rates. Data 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/vizbin/qcat?J/A+A/610/A57. The data are also available at http://https://github.com/barklem/public-data