WorldWideScience

Sample records for electron impact dissociation

  1. Dissociative Excitation of Thymine by Electron Impact

    Science.gov (United States)

    McConkey, William; Tiessen, Collin; Hein, Jeffrey; Trocchi, Joshuah; Kedzierski, Wladek

    2014-05-01

    A crossed electron-gas beam system coupled to a VUV spectrometer has been used to investigate the dissociation of thymine (C5H6N2O2) into excited atomic fragments in the electron-impact energy range from threshold to 375 eV. A special stainless steel oven is used to vaporize the thymine and form it into a beam where it is intersected by a magnetically collimated electron beam, typical current 50 μA. The main features in the spectrum are the H Lyman series lines. The probability of extracting excited C or N atoms from the ring is shown to be very small. In addition to spectral data, excitation probability curves as a function of electron energy will be presented for the main emission features. Possible dissociation channels and excitation mechanisms in the parent molecule will be discussed. The authors thank NSERC (Canada) for financial support.

  2. Dissociative Excitation of Adenine by Electron Impact

    Science.gov (United States)

    McConkey, J. William; Trocchi, Joshuah; Dech, Jeffery; Kedzierski, Wladek

    2017-04-01

    Dissociative excitation of adenine (C6H5NH2) into excited atomic fragments has been studied in the electron impact energy range from threshold to 300 eV. A crossed beam system coupled to a vacuum ultraviolet (VUV) monochromator is used to study emissions in the wavelength range from 110 to 200 nm. The beam of adenine vapor from a stainless steel oven is crossed at right angles by the electron beam and the resultant UV radiation is detected in a mutually orthogonal direction. The strongest feature in the spectrum is H Lyman- α. Financial support from NSERC and CFI, Canada, is gratefully acknowledged.

  3. Dissociation of ethane by electron impact

    International Nuclear Information System (INIS)

    Winters, H.F.

    1979-01-01

    The absolute total dissociation cross section for ethane is reported for electron energies between 10 and 600 eV. A maximum value of 7.6 X 10 -16 cm 2 occurs at 80 eV while the apparent threshold is approximately 10 eV. Dissociative ionization is more probable than dissociation into neutral fragments at all energies except in the threshold region. The data indicates that fragmentation involving methane elimination (e - +C 2 H 6 → CH 4 + CH 2 ) occurs in less than 2% of the dissociative events for 50 < E < 600 eV. Arguments are presented which suggest that some of the lower excited states of ethane are stable against dissociation. (Auth.)

  4. Rate coefficients for dissociative attachment and resonant electron-impact dissociation involving vibrationally excited O{sub 2} molecules

    Energy Technology Data Exchange (ETDEWEB)

    Laporta, V. [Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari, Italy and Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Celiberto, R. [Dipartimento di Ingegneria Civile, Ambientale, del Territorio, Edile e di Chimica, Politecnico di Bari, Italy and Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari (Italy); Tennyson, J. [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

    2014-12-09

    Rate coefficients for dissociative electron attachment and electron-impact dissociation processes, involving vibrationally excited molecular oxygen, are presented. Analytical fits of the calculated numerical data, useful in the applications, are also provided.

  5. Electron-impact dissociation of molecular hydrogen into neutral fragments

    Science.gov (United States)

    Scarlett, Liam H.; Tapley, Jonathan K.; Fursa, Dmitry V.; Zammit, Mark C.; Savage, Jeremy S.; Bray, Igor

    2018-02-01

    We present convergent close-coupling calculations of electron-impact dissociation of the ground state of molecular hydrogen into neutral fragments over the range of impact energies from 6 to 300 eV. The calculations account for dissociative excitation, excitation radiative decay dissociation, and predissociation through all bound electronic triplet states, and singlet states up to the D' 1 Π u state. An estimate is given for the contribution from the remaining bound electronic singlet states. Our results are in agreement with the recommended data of Yoon et al. [J. Phys. Chem. Ref. Data 37, 913 (2008)] in the low (6-12 eV) and high (60-70 eV) energy regions, but somewhat lower at the intermediate energies.

  6. Electron-Impact Ionization and Dissociative Ionization of Biomolecules

    Science.gov (United States)

    Huo, Winifred M.; Chaban, Galina M.; Dateo, Christopher E.

    2006-01-01

    It is well recognized that secondary electrons play an important role in radiation damage to humans. Particularly important is the damage of DNA by electrons, potentially leading to mutagenesis. Molecular-level study of electron interaction with DNA provides information on the damage pathways and dominant mechanisms. Our study of electron-impact ionization of DNA fragments uses the improved binary-encounter dipole model and covers DNA bases, sugar phosphate backbone, and nucleotides. An additivity principle is observed. For example, the sum of the ionization cross sections of the separate deoxyribose and phosphate fragments is in close agreement with the C3(sup prime)- and C5 (sup prime)-deoxyribose-phospate cross sections, differing by less than 5%. Investigation of tandem double lesion initiated by electron-impact dissociative ionization of guanine, followed by proton reaction with the cytosine in the Watson-Crick pair, is currently being studied to see if tandem double lesion can be initiated by electron impact. Up to now only OH-induced tandem double lesion has been studied.

  7. A new concept Tandem thermal dissociator/electron impact ion source for RIB generation

    International Nuclear Information System (INIS)

    Alton, G.D.; Williams, C.

    1995-01-01

    An innovative thermal dissociation/electron impact ionization positive ion source is presently under design at the Oak Ridge National Laboratory for potential use for generating RIBs at the Holifield Radioactive Ion Beam Facility (HRIBF). Because of the low probability of simultaneously dissociating and efficiently ionizing the individual atomic constituents with conventional, hot-cathode, electron-impact ion sources, the ion beams extracted from these sources often appear as a mixture of several molecular sideband beams. In this way, the intensity of the species of interest is diluted. We have conceived an Ion source that combines the excellent molecular dissociation properties of a thermal dissociator and the high efficiency characteristics of an electron impact ionization source. If the concept proves to be a viable option, the source will be used as a complement to the electron beam plasma ion sources already in use at the HRIBF. The design features and principles of operation of the source are described in this article

  8. Absolute total and partial dissociative cross sections of pyrimidine at electron and proton intermediate impact velocities

    Energy Technology Data Exchange (ETDEWEB)

    Wolff, Wania, E-mail: wania@if.ufrj.br; Luna, Hugo; Sigaud, Lucas; Montenegro, Eduardo C. [Instituto de Física, Universidade Federal do Rio de Janeiro, PO 68528, 21941-972 Rio de Janeiro, RJ (Brazil); Tavares, Andre C. [Departamento de Física, Pontificia Universidade Católica do Rio de Janeiro, PO 38071, Rua Marquês de São Vicente 225, 22453-900 Rio de Janeiro, RJ (Brazil)

    2014-02-14

    Absolute total non-dissociative and partial dissociative cross sections of pyrimidine were measured for electron impact energies ranging from 70 to 400 eV and for proton impact energies from 125 up to 2500 keV. MOs ionization induced by coulomb interaction were studied by measuring both ionization and partial dissociative cross sections through time of flight mass spectrometry and by obtaining the branching ratios for fragment formation via a model calculation based on the Born approximation. The partial yields and the absolute cross sections measured as a function of the energy combined with the model calculation proved to be a useful tool to determine the vacancy population of the valence MOs from which several sets of fragment ions are produced. It was also a key point to distinguish the dissociation regimes induced by both particles. A comparison with previous experimental results is also presented.

  9. A combined thermal dissociation and electron impact ionization source for RIB generation

    International Nuclear Information System (INIS)

    Alton, G.D.; Williams, C.

    1995-01-01

    The probability for simultaneously dissociating and efficiently ionizing the individual atomic constituents of molecular feed materials with conventional, hot-cathode, electron-impact ion sources is low and consequently, the ion beams from these sources often appear as mixtures of several molecular sideband beams. This fragmentation process leads to dilution of the intensity of the species of interest for RIB applications where beam intensity is at a premium. We have conceived an ion source that combines the excellent molecular dissociation properties of a thermal dissociator and the high ionization efficiency characteristics of an electron impact ionization source that will, in principle, overcome this handicap. The source concept will be evaluated as a potential candidate for use for RIB generation at the Holifield Radioactive Ion Beam Facility (HRIBF), now under construction at the Oak Ridge National Laboratory. The design features and principles of operation of the source are described in this article

  10. A combined thermal dissociation and electron impact ionization source for radioactive ion beam generationa

    International Nuclear Information System (INIS)

    Alton, G.D.; Williams, C.

    1996-01-01

    The probability for simultaneously dissociating and efficiently ionizing the individual atomic constituents of molecular feed materials with conventional, hot-cathode, electron-impact ion sources is low and consequently, the ion beams from these sources often appear as mixtures of several molecular sideband beams. This fragmentation process leads to dilution of the intensity of the species of interest for radioactive ion beam (RIB) applications where beam intensity is at a premium. We have conceived an ion source that combines the excellent molecular dissociation properties of a thermal dissociator and the high ionization efficiency characteristics of an electron impact ionization source that will, in principle, overcome this handicap. The source concept will be evaluated as a potential candidate for use for RIB generation at the Holifield Radioactive Ion Beam Facility, now under construction at the Oak Ridge National Laboratory. The design features and principles of operation of the source are described in this article. copyright 1996 American Institute of Physics

  11. Dissociative Excitation of Acetylene Induced by Electron Impact: Excitation-emission Cross-sections

    Energy Technology Data Exchange (ETDEWEB)

    Országh, Juraj; Danko, Marián; Čechvala, Peter; Matejčík, Štefan, E-mail: matejcik@fmph.uniba.sk [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Mlynská dolina F-2, 842 48 Bratislava (Slovakia)

    2017-05-20

    The optical emission spectrum of acetylene excited by monoenergetic electrons was studied in the range of 190–660 nm. The dissociative excitation and dissociative ionization associated with excitation of the ions initiated by electron impact were dominant processes contributing to the spectrum. The spectrum was dominated by the atomic lines (hydrogen Balmer series, carbon) and molecular bands (CH(A–X), CH(B–X), CH{sup +}(B–A), and C{sub 2}). Besides the discrete transitions, we have detected the continuum emission radiation of ethynyl radical C{sub 2}H(A–X). For most important lines and bands of the spectrum we have measured absolute excitation-emission cross sections and determined the energy thresholds of the particular dissociative channels.

  12. Dissociative ionization of H2 and D2 by electron impact near threshold

    NARCIS (Netherlands)

    Boesten, L.G.J.; Heideman, H.G.M.

    We have studied the dissciative ionization of H2 and D2 by electron impact. It is found that in the vicinity of the 2Σ+g dissociation threshold of H+2 (18.08 eV) a significant fraction of the produced protons originates from the process e + H2 → H− + H+ + e (threshold at 17.34 eV). Similar results

  13. Dissociative ionization of O2 and N2 by electron impact

    International Nuclear Information System (INIS)

    Deleanu, L.; Stockdale, J.A.

    1975-05-01

    A crossed molecular-pulsed electron beam apparatus used for the study of dissociative ionization of molecules by electron impact is described. The kinetic energy spectra of O + , N + and N ++ ions formed from dissociation of O 2 and N 2 by impact of threshold to 300 eV electrons measured by a time-of-flight method are presented. The ion energy spectra were obtained as a function of incident electron energy at a fixed electron beam-ion detector angle and at a fixed electron energy for electron beam-ion detector angles between 30 and 110 0 . Four main groups of O + ions were observed peaking at 0.8, 2.0, 3.0, and 5.0 eV kinetic energy. Angular distributions of all four of these groups are essentially isotropic. Four distinct groups of N + ions were observed in the N + kinetic energy spectra peaking at 1.9 eV, 2.2 to 2.5 eV, 3 to 4 eV and 6 to 7.6 eV. The angular distributions for N + ions of various kinetic energies were substantially isotropic. An attempt was made to measure the excitation function of N + from N 2 but the results were not very satisfactory. Nevertheless the excitation function data were analyzed by plotting the N + kinetic energy versus the value of the electron energy at which the abrupt changes in the slope of the excitation functions (''breaks'') occurred. The data on kinetic energy, angular distribution and excitation function of the ionic fragments were used in an attempt to identify the molecular ion states involved in the dissociation process. The kinetic energy spectra of N ++ /N 2 showed at least four major peaks and the total N ++ angular distributions was isotropic. (U.S.)

  14. A combination thermal dissociation/electron impact ionization source for RIB generation

    International Nuclear Information System (INIS)

    Alton, G.D.; Cui, B.; Welton, R.F.

    1996-01-01

    The flourishing interest in radioactive ion beams (RIBs) with intensities adequate for astrophysics and nuclear physics research place a premium on targets that will swiftly release trace amounts of short lived radio-nuclei in the presence of bulk quantities of target material and ion sources that have the capability of efficiently ionizing the release products. Because of the low probability of simultaneously dissociating and efficiently ionizing the individual atomic constituents of molecules containing the element of interest with conventional, hot-cathode, electron-impact ion sources, the species of interest is often distributed in several mass channels in the form of molecular sideband beams and, consequently, the intensity is diluted. The authors have conceived an ion source that combines the excellent molecular dissociation properties of a thermal dissociator and the high efficiency characteristics of an electron impact ionization source to address these problems. If the concept proves to be a viable option, the source will be used as a complement to the electron beam plasma ion sources already in use at the HRIBF. The design features and principles of operation of the source are described in this article

  15. Resonant dissociation in N2 by electron impact: a source of heating in the thermosphere and auroras

    International Nuclear Information System (INIS)

    Spence, D.; Burrow, P.D.

    1979-01-01

    An electron impact resonant dissociation process, leading to superthermal atom production in molecular nitrogen is described. The maximum cross section for this process is found to be 2.5 x 10 -18 cm 2 at 10 eV. Measurements of scattered electrons indicate a value of -65 to -90 MeV for the electron affinity of N. The possible role of resonant dissociation as a source of heating in the thermosphere and in auroras is discussed

  16. Emission spectroscopic studies on dynamics of molecular excitation and dissociation by controlled electron impact

    International Nuclear Information System (INIS)

    Ogawa, Teiichiro

    1986-01-01

    Emission spectrum by controlled electron impact has been a successful technique for the investigation of molecular dynamics. (1) Molecular excitation. Aromatic molecules give an optical emission similar to fluorescence. However, as is shown by the vibrational structure and the electron energy dependence of benzene emission, its excitation process is not necessarily optical. Some aliphatic molecules also exhibit an emission band at the ultraviolet region. (2) Molecular dissociation. Analysis of the Doppler profile, the threshold energy, the excitation function and the isotope effect of the atomic emission produced in electron-molecule collisions has clarified the dynamics of the molecular dissociation. Especially the Doppler profile has given the translational energy distribution of the fragment atom, which is very useful to disclose the potential energy curve. Its angular dependence has recently found to allow determination of the symmetry of the intermediate excited state and the magnetic sublevel distribution of the fragment atom. These finding has revealed detailed state-to-state dynamics of the molecular dissociation. (author)

  17. Dissociation mechanism of HNIW ions investigated by chemical ionization and electron impact mass spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Rongjie; Xiao, Hemiao [School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China)

    2006-04-15

    Chemical Ionization (CI) with Collision-Induced Dissociation (CID) spectroscopy and Electron Impacting (EI) with metastable Mass analyzed Ion Kinetic Energy (MIKE) spectroscopy have been applied to study ionic dissociations of Hexanitrohexaazaisowurtzitane (HNIW). Similarities and differences between EI/MIKE and CI/CID mass spectra of HNIW were analyzed. In EI mass spectra, the ions [HNIW-n NO{sub 2}]{sup +} (n=2-5), such as the ion at m/z 347, were less frequent (1-2% relative abundance), but in CI mass spectra, these ions were very abundant. For some ions of large molar mass from HNIW, their dissociations pathways from parent ions to daughter ions were built according to CID and MIKE spectra. Molecular ions of HNIW with a protonated nitro group at five-member ring seem more stable than at six-member ring. The HNIW ions losing five of six nitro groups are very stable based on CID spectra, which agrees with some research results for thermal decomposition of HNIW in literature. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  18. Cross Sections for Electron-Impact Dissociation of Alternative Etching Gas, C3HF7O

    Science.gov (United States)

    Tanaka, Hideyuki; Toyoda, Hirotaka; Sugai, Hideo

    1998-09-01

    The search for alternative for perfluorocarbon gases from the environmental point of view has resulted in a new etching gas, C3HF7O (1,2,2,2-tetrafluoroethyl-trifluoromethyl ether, abbreviated as HFE-227). In this paper, the first measurement of the absolute cross sections for the dissociation of HFE-227, is reported.The neutral dissociation is measured from the threshold to 250 eV by appearance mass spectrometry in a dual electron beam device.The threshold energies for the neutral dissociation into CF, CF2 and CF3 are 14.7, 12.5 and 11.2 eV, respectively.The cross sections for the dissociation from HFE-227 into CF3 and CF are larger than those from c-C4F8 (octafluorocyclobutane), but not for the dissociation into CF2.Besides the neutral dissociation, the cross sections for the dissociative ionization of HFE-227 are extensively measured for the formation of twelve ionic species, i.e., CO+, CHO+, CF+, CHF+, CFO+, CF2+, CHF2+, CF3+, CHF3+, C2HF2O+, C2HF4+ and C2HF4O+.

  19. A combined thermal dissociation and electron impact ionization source for radioactive ion beam generation (abstract)a

    International Nuclear Information System (INIS)

    Alton, G.D.; Williams, C.

    1996-01-01

    The probability for simultaneously dissociating and efficiently ionizing the individual atomic constituents of molecular feed materials with conventional, hot-cathode, electron-impact ion sources is low and consequently, the ion beams from these sources often appear as mixtures of several molecular sideband beams. This fragmentation process leads to dilution of the intensity of the species of interest for radioactive ion beam (RIB) applications where beam intensity is at a premium. We have conceived an ion source that combines the excellent molecular dissociation properties of a thermal dissociator and the high ionization efficiency characteristics of an electron impact ionization source that will, in principle, overcome this handicap. The source concept will be evaluated as a potential candidate for use for RIB generation at the Holifield Radioactive Ion Beam Facility, now under construction at the Oak Ridge National Laboratory. The design features and principles of operation of the source are described in this article. copyright 1996 American Institute of Physics

  20. Electron-impact dissociative ionization of CClF3 and CCl3F

    International Nuclear Information System (INIS)

    Martinez, Roberto; Sierra, Borja; Basterretxea, Francisco J.; Sanchez Rayo, Maria N.; Castano, Fernando

    2006-01-01

    A crossed-beam experiment of well characterized kinetic energy (KE) electrons and supersonic halomethanes CCl 3 F and CClF 3 in Ar carrier has been carried out in order to quantify the kinetic energy distributions (KEDs), the appearance energies (AEs) and the channels involved in the production of nascent ions. The ion KEDs were derived from the band profiles of the time-of-flight mass spectrum and the total KEDs computed using conservation laws. Heavier ions are created with KED peaked at thermal energies in contrast with low mass atoms or other fragments, where the distribution is broader and the maximum is at much higher energies. A discussion of the dissociative ionization pathways derived from the appearance energies, total average KEDs, thermodynamic enthalpies and computed electron dissociation energies is reported. The role of the vibrational and rotational energies into the dissociative processes is also discussed

  1. Theoretical resonant electron-impact vibrational excitation, dissociative recombination and dissociative excitation cross sections of ro-vibrationally excited BeH"+ ion

    International Nuclear Information System (INIS)

    Laporta, V.; Chakrabarti, K.; Celiberto, R.; Janev, R. K.; Mezei, J. Zs.; Niyonzima, S.; Tennyson, J.; Schneider, I.F.

    2017-01-01

    A theoretical study of resonant vibrational excitation, dissociative recombination and dissociative excitation processes of the beryllium monohydride cation, BeH"+ , induced by electron impact, is reported. Full sets of ro-vibrationally-resolved cross sections and of the corresponding Maxwellian rate coefficients are presented for the three processes. Particular emphasis is given to the high-energy behaviour. Potential curves of "2σ"+, "2σ and "2δ symmetries and the corresponding resonance widths, obtained from R-matrix calculations, provide the input for calculations which use a local complex-potential model for resonant collisions in each of the three symmetries. Rotational motion of nuclei and isotopic effects are also discussed. The relevant results are compared with those obtained using a multichannel quantum defect theory method. Full results are available from the Phys4Entry database.

  2. Cross-section and rate coefficient calculation for electron impact excitation, ionisation and dissociation of H2 and OH molecules

    International Nuclear Information System (INIS)

    Riahi, R.; Ben Lakhdar, Z.; Teulet, Ph.; Gleizes, A.

    2006-01-01

    The weighted total cross-sections (WTCS) theory is used to calculate electron impact excitation, ionization and dissociation cross-sections and rate coefficients of OH, H 2 , OH + , H 2 + , OH - and H 2 - diatomic molecules in the temperature range 1500-15000 K. Calculations are performed for H 2 (X, B, C), OH(X, A, B), H 2 + (X), OH + (X, a, A, b, c), H 2 - (X) and OH - (X) electronic states for which Dunham coefficients are available. Rate coefficients are calculated from WTCS assuming Maxwellian energy distribution functions for electrons and heavy particles. One and 2 temperatures (θ e and θ g respectively for electron and heavy particles kinetic temperatures) results are presented and fitting parameters (a, b and c) are given for each reaction rate coefficient: k(θ) a(θ b )exp(-c/θ). (authors)

  3. Ab initio calculations of dissociative excitation of water and methane molecules upon electron impact at low energies

    International Nuclear Information System (INIS)

    Gil, T.J.; McCurdy, C.W.; Rescigno, T.N.; Lengsfield, B.H. III

    1994-01-01

    The authors are reporting results of ab-initio calculations of electron-impact excitation of water and methane occurring at scattering energies up to 60 eV. The authors consider dissociative excited states of both systems since the understanding of their chemistry has considerable importance in plasma technology and atmospheric research. In the case of methane the authors are dealing with the promotion of a valence electron into Rydberg orbitals, while in water the excited states have one electron in an antibonding unoccupied valence orbital and support Feshbach resonances. The authors discuss issues related to convergence of the close-coupling expansion in the case of Rydberg excitation, where the authors have coupled up to 16 channels. The practical realization of the calculation within the framework of the complex Kohn variational principle represents merging of quantum chemistry and quantum scattering theory and is also discussed

  4. Isotope separation by photoselective dissociative electron

    International Nuclear Information System (INIS)

    Stevens, C.G.

    1978-01-01

    A method of separating isotopes based on photoselective electron capture dissociation of molecules having an electron capture cross section dependence on the vibrational state of the molecule is described. A molecular isotope source material is irradiated to selectively excite those molecules containing a desired isotope to a predetermined vibrational state having associated therewith an electron capture energy region substantially non-overlapping with the electron capture energy ranges associated with the lowest vibration states of the molecules. The isotope source is also subjected to electrons having an energy corresponding to the non-overlapping electron capture region whereby the selectively excited molecules preferentially capture electrons and dissociate into negative ions and neutrals. The desired isotope may be in the negative ion product or in the neutral product depending upon the mechanism of dissociation of the particular isotope source used. The dissociation product enriched in the desired isotope is then separated from the reaction system by conventional means. Specifically, 235 UF 6 is separated from a UF 6 mixture by selective excitation followed by dissociative electron capture into 235 UF 5 - and F

  5. Dissociative electron attachment to ozone: rate constant

    International Nuclear Information System (INIS)

    Skalny, J.D.; Cicman, P.; Maerk, T.D.

    2002-01-01

    The rate constant for dissociative electron attachment to ozone has been derived over the energy range of 0-10 eV by using previously measured cross section data revisited here in regards to discrimination effect occurring during the extraction of ions. The obtained data for both possible channels exhibit the maximum at mean electron energies close to 1 eV. (author)

  6. Dissociative electron attachment to DNA-diamine thin films: Impact of the DNA close environment on the OH{sup −} and O{sup −} decay channels

    Energy Technology Data Exchange (ETDEWEB)

    Boulanouar, Omar; Fromm, Michel; Mavon, Christophe [UMR CNRS 6249 Chrono-Environnement, Laboratoire de Chimie Physique et Rayonnements – Alain Chambaudet, LRC CEA, Université de Franche-Comté, 16 route de Gray, F-25030 Besançon cedex (France); Cloutier, Pierre; Sanche, Léon [Groupe en Sciences des Radiations, Département de Médecine Nucléaire et de Radiobiologie, Faculté de Médecine, Université de Sherbrooke, Québec J1H 5N4 (Canada)

    2013-08-07

    We measure the desorption of anions stimulated by the impact of 0–20 eV electrons on highly uniform thin films of plasmid DNA-diaminopropane. The results are accurately correlated with film thickness and composition by AFM and XPS measurements, respectively. Resonant structures in the H{sup −}, O{sup −}, and OH{sup −} yield functions are attributed to the decay of transient anions into the dissociative electron attachment (DEA) channel. The diamine induces ammonium-phosphate bridges along the DNA backbone, which suppresses the DEA O{sup −} channel and in counter-part increases considerably the desorption of OH{sup −}. The close environment of the phosphate groups may therefore play an important role in modulating the rate and type of DNA damages induced by low energy electrons.

  7. Photoleucine Survives Backbone Cleavage by Electron Transfer Dissociation. A Near-UV Photodissociation and Infrared Multiphoton Dissociation Action Spectroscopy Study

    Czech Academy of Sciences Publication Activity Database

    Shaffer, C. J.; Martens, J.; Marek, Aleš; Oomens, J.; Tureček, F.

    2016-01-01

    Roč. 27, č. 7 (2016), s. 1176-1185 ISSN 1044-0305 Institutional support: RVO:61388963 Keywords : peptide ions * electron transfer dissociation * photoleucine label * near-UV photodissociation * infrared multiphoton dissociation action spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.786, year: 2016

  8. Molecular Data for a Biochemical Model of DNA Radiation Damage: Electron Impact Ionization and Dissociative Ionization of DNA Bases and Sugar-Phosphate Backbone

    Science.gov (United States)

    Dateo, Christopher E.; Fletcher, Graham D.

    2004-01-01

    As part of the database for building up a biochemical model of DNA radiation damage, electron impact ionization cross sections of sugar-phosphate backbone and DNA bases have been calculated using the improved binary-encounter dipole (iBED) model. It is found that the total ionization cross sections of C3'- and C5'-deoxyribose-phospate, two conformers of the sugar-phosphate backbone, are close to each other. Furthermore, the sum of the ionization cross sections of the separate deoxyribose and phosphate fragments is in close agreement with the C3'- and C5'-deoxyribose-phospate cross sections, differing by less than 10%. Of the four DNA bases, the ionization cross section of guanine is the largest, then in decreasing order, adenine, thymine, and cytosine. The order is in accordance with the known propensity of oxidation of the bases by ionizing radiation. Dissociative ionization (DI), a process that both ionizes and dissociates a molecule, is investigated for cytosine. The DI cross section for the formation of H and (cytosine-Hl)(+), with the cytosine ion losing H at the 1 position, is also reported. The threshold of this process is calculated to be 17.1 eV. Detailed analysis of ionization products such as in DI is important to trace the sequential steps in the biochemical process of DNA damage.

  9. Molecular data for a biochemical model of DNA damage: Electron impact ionization and dissociative ionization cross sections of DNA bases and sugar-phosphate backbone

    International Nuclear Information System (INIS)

    Huo, Winifred M.; Dateo, Christopher E.; Fletcher, Graham D.

    2006-01-01

    As part of the database for building up a biochemical model of DNA radiation damage, electron impact ionization cross sections of sugar-phosphate backbone and DNA bases have been calculated using the improved binary-encounter dipole (iBED) model. It is found that the total ionization cross sections of C 3 ' - and C 5 ' -deoxyribose-phosphate, two conformers of the sugar-phosphate backbone, are close to each other. Furthermore, the sum of the ionization cross sections of the separate deoxyribose and phosphate fragments is in close agreement with the C 3 ' - and C 5 ' -deoxyribose-phosphate cross sections, differing by less than 10%, an indication that a building-up principle may be applicable. Of the four DNA bases, the ionization cross section of guanine is the largest, then in decreasing order, adenine, thymine, and cytosine. The order is in accordance with the known propensity of oxidation of the bases by ionizing radiation. Dissociative ionization (DI), a process that both ionizes and dissociates a molecule, is investigated for cytosine. The DI cross section for the formation of H and (cytosine-H1) + , with the cytosine ion losing H at the 1 position, is also reported. The threshold of this process is calculated to be 16.9eV. Detailed analysis of ionization products such as in DI is important to trace the sequential steps in the biochemical process of DNA damage

  10. VUV Study of Electron-Pyrimidine Dissociative Excitation

    Science.gov (United States)

    Hein, Jeff; Al-Khazraji, Hajar; Tiessen, Collin; Lukic, Dragan; Trocchi, Joshuah; McConkey, William

    2013-05-01

    A crossed electron-gas beam system coupled to a VUV spectrometer has been used to investigate the dissociation of pyrimidine (C4H4N2) into excited atomic fragments in the electron-impact energy range from threshold to 375 eV. Data have been made absolute using Lyman- α from H2 as a secondary standard. The main features in the spectrum are the H Lyman series lines. The emission cross section of Lyman- α is measured to be (2.44 +/- 0.25) 10-18 cm2 at 100 eV impact energy. The probability of extracting C or N atoms from the ring is shown to be very small. Possible dissociation channels and excitation mechanisms in the parent molecule will be discussed. The authors thank NSERC (Canada) for financial support.

  11. Dissociative electron attachment studies on acetone

    International Nuclear Information System (INIS)

    Prabhudesai, Vaibhav S.; Tadsare, Vishvesh; Ghosh, Sanat; Gope, Krishnendu; Davis, Daly; Krishnakumar, E.

    2014-01-01

    Dissociative electron attachment (DEA) to acetone is studied in terms of the absolute cross section for various fragment channels in the electron energy range of 0–20 eV. H − is found to be the most dominant fragment followed by O − and OH − with only one resonance peak between 8 and 9 eV. The DEA dynamics is studied by measuring the angular distribution and kinetic energy distribution of fragment anions using Velocity Slice Imaging technique. The kinetic energy and angular distribution of H − and O − fragments suggest a many body break-up for the lone resonance observed. The ab initio calculations show that electron is captured in the multi-centered anti-bonding molecular orbital which would lead to a many body break-up of the resonance

  12. Dissociative electron attachment studies on acetone

    Energy Technology Data Exchange (ETDEWEB)

    Prabhudesai, Vaibhav S., E-mail: vaibhav@tifr.res.in; Tadsare, Vishvesh; Ghosh, Sanat; Gope, Krishnendu; Davis, Daly; Krishnakumar, E. [Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005 (India)

    2014-10-28

    Dissociative electron attachment (DEA) to acetone is studied in terms of the absolute cross section for various fragment channels in the electron energy range of 0–20 eV. H{sup −} is found to be the most dominant fragment followed by O{sup −} and OH{sup −} with only one resonance peak between 8 and 9 eV. The DEA dynamics is studied by measuring the angular distribution and kinetic energy distribution of fragment anions using Velocity Slice Imaging technique. The kinetic energy and angular distribution of H{sup −} and O{sup −} fragments suggest a many body break-up for the lone resonance observed. The ab initio calculations show that electron is captured in the multi-centered anti-bonding molecular orbital which would lead to a many body break-up of the resonance.

  13. Velocity slice imaging for dissociative electron attachment

    Science.gov (United States)

    Nandi, Dhananjay; Prabhudesai, Vaibhav S.; Krishnakumar, E.; Chatterjee, A.

    2005-05-01

    A velocity slice imaging method is developed for measuring the angular distribution of fragment negative ions arising from dissociative electron attachment (DEA) to molecules. A low energy pulsed electron gun, a pulsed field ion extraction, and a two-dimensional position sensitive detector consisting of microchannel plates and a wedge-and-strip anode are used for this purpose. Detection and storage of each ion separately for its position and flight time allows analysis of the data offline for any given time slice, without resorting to pulsing the detector bias. The performance of the system is evaluated by measuring the angular distribution of O- from O2 and comparing it with existing data obtained using conventional technique. The capability of this technique in obtaining forward and backward angular distribution data is shown to have helped in resolving one of the existing problems in the electron scattering on O2.

  14. Characterization of Neutral Radicals from a Dissociative Electron Attachment Process

    Science.gov (United States)

    Li, Zhou; Milosavljević, Aleksandar R.; Carmichael, Ian; Ptasinska, Sylwia

    2017-08-01

    Despite decades of gas-phase studies on dissociative electron attachment (DEA) to various molecules, as yet there has been no direct detection and characterization of the neutral radical species produced by this process. In this study, we performed stepwise electron spectroscopy to directly measure and characterize the neutrals produced upon zero-electron-energy DEA to the model molecule, carbon tetrachloride (CCl4 ). We observed the direct yield of the trichloromethyl radical (CCl3. ) formed by DEA to CCl4 and measured the appearance energies of all the other neutral species. By combining these experimental findings with high-level quantum chemical calculations, we performed a complete analysis of both the DEA to CCl4 and the subsequent electron-impact ionization of CCl3. . This work paves the way toward a complete experimental characterization of DEA processes, which will lead to a better understanding of the low-energy electron-induced formation of radical species.

  15. Excitation and dissociation of molecules by low-energy (0-15 eV) electrons

    International Nuclear Information System (INIS)

    Verhaart, G.J.

    1980-01-01

    The author deals with excitation and dissociation processes which result from the interaction between low-energy (0.15 eV) electrons and molecules. Low-energy electron-impact spectroscopy is used to gain a better knowledge of the electronic structure of halomethanes, ethylene and some of its halogen substituted derivatives, and some more complex organic molecules. (Auth.)

  16. Atomic excitation and molecular dissociation by low energy electron collisions

    International Nuclear Information System (INIS)

    Weyland, Marvin

    2016-01-01

    In this work, momentum imaging experiments have been conducted for the electron impact excitation of metastable states in noble gases and for dissociative electron attachment (DEA) in polyatomic molecules. For the electron impact excitation study a new experimental technique has been developed which is able to measure the scattering angle distribution of the electrons by detection of the momentum transfer to the atoms. Momentum transfer images have been recorded for helium and neon at fixed electron impact energy close to the excitation threshold and good agreement with current R-matrix theory calculations was found. A new momentum imaging apparatus for negative ions has been built for the purpose of studying DEA in biologically relevant molecules. During this work, DEA was investigated in the molecules ammonia, water, formic acid, furan, pyridine and in two chlorofluorocarbons. Furthermore, the change of DEA resonance energies when molecules form clusters compared to monomers was investigated in ammonia and formic acid. The experimental results of most studied molecules could be compared to recent theoretical calculations and they support further development in the theoretical description of DEA. The new apparatus built in this work also delivered a superior momentum resolution compared to existing setups. This allows the momentum imaging of heavier fragments and fragments with lower kinetic energy.

  17. Atomic excitation and molecular dissociation by low energy electron collisions

    Energy Technology Data Exchange (ETDEWEB)

    Weyland, Marvin

    2016-11-16

    In this work, momentum imaging experiments have been conducted for the electron impact excitation of metastable states in noble gases and for dissociative electron attachment (DEA) in polyatomic molecules. For the electron impact excitation study a new experimental technique has been developed which is able to measure the scattering angle distribution of the electrons by detection of the momentum transfer to the atoms. Momentum transfer images have been recorded for helium and neon at fixed electron impact energy close to the excitation threshold and good agreement with current R-matrix theory calculations was found. A new momentum imaging apparatus for negative ions has been built for the purpose of studying DEA in biologically relevant molecules. During this work, DEA was investigated in the molecules ammonia, water, formic acid, furan, pyridine and in two chlorofluorocarbons. Furthermore, the change of DEA resonance energies when molecules form clusters compared to monomers was investigated in ammonia and formic acid. The experimental results of most studied molecules could be compared to recent theoretical calculations and they support further development in the theoretical description of DEA. The new apparatus built in this work also delivered a superior momentum resolution compared to existing setups. This allows the momentum imaging of heavier fragments and fragments with lower kinetic energy.

  18. Electromagnetic Dissociation and Spacecraft Electronics Damage

    Science.gov (United States)

    Norbury, John W.

    2016-01-01

    When protons or heavy ions from galactic cosmic rays (GCR) or solar particle events (SPE) interact with target nuclei in spacecraft, there can be two different types of interactions. The more familiar strong nuclear interaction often dominates and is responsible for nuclear fragmentation in either the GCR or SPE projectile nucleus or the spacecraft target nucleus. (Of course, the proton does not break up, except possibly to produce pions or other hadrons.) The less familiar, second type of interaction is due to the very strong electromagnetic fields that exist when two charged nuclei pass very close to each other. This process is called electromagnetic dissociation (EMD) and primarily results in the emission of neutrons, protons and light ions (isotopes of hydrogen and helium). The cross section for particle production is approximately defined as the number of particles produced in nucleus-nucleus collisions or other types of reactions. (There are various kinematic and other factors which multiply the particle number to arrive at the cross section.) Strong, nuclear interactions usually dominate the nuclear reactions of most interest that occur between GCR and target nuclei. However, for heavy nuclei (near Fe and beyond) at high energy the EMD cross section can be much larger than the strong nuclear interaction cross section. This paper poses a question: Are there projectile or target nuclei combinations in the interaction of GCR or SPE where the EMD reaction cross section plays a dominant role? If the answer is affirmative, then EMD mechanisms should be an integral part of codes that are used to predict damage to spacecraft electronics. The question can become more fine-tuned and one can ask about total reaction cross sections as compared to double differential cross sections. These issues will be addressed in the present paper.

  19. Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea

    Science.gov (United States)

    Huber, S. E.; Śmiałek, M. A.; Tanzer, K.; Denifl, S.

    2016-06-01

    Dissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation channels. Moreover, thermodynamic thresholds for various fragmentation reactions are reported to support the discussion of the experimental findings. The dominant dissociation channel, which was observed over a broad range of energies, is associated with formation of NCO-, water, and the amidogen (NH2) radical. The second and third most dominant dissociation channels are associated with formation of NCNH- and NHCONH2-, respectively, which are both directly related to formation of the highly reactive hydroxyl radical. Other ions observed with significant abundance in the mass spectra were NH2-/O-, OH-, CN-, HNOH-, NCONH2-, and ONHCONH2-.

  20. Electron Capture Dissociation of Weakly Bound Polypeptide Polycationic Complexes

    DEFF Research Database (Denmark)

    Haselmann, Kim F; Jørgensen, Thomas J D; Budnik, Bogdan A

    2002-01-01

    as well as specific complexes of modified glycopeptide antibiotics with their target peptide. The weak nature of bonding is substantiated by blackbody infrared dissociation, low-energy collisional excitation and force-field simulations. The results are consistent with a non-ergodic ECD cleavage mechanism.......We have previously reported that, in electron capture dissociation (ECD), rupture of strong intramolecular bonds in weakly bound supramolecular aggregates can proceed without dissociation of weak intermolecular bonds. This is now illustrated on a series of non-specific peptide-peptide dimers...

  1. Dipole and Coulomb forces in electron capture dissociation and electron transfer dissociation mass spectroscopy.

    Science.gov (United States)

    Świerszcz, Iwona; Skurski, Piotr; Simons, Jack

    2012-02-23

    Ab initio electronic structure calculations were performed on a doubly charged polypeptide model H(+)-Lys(Ala)(19)-CO-CH(NH(2))-CH(2)-SS-CH(2)-(NH(2))CH-CO-(Ala)(19)-Lys-H(+) consisting of a C-terminal protonated Lys followed by a 19-Ala α-helix with a 20th Ala-like unit whose side chain is linked by a disulfide bond to a corresponding Ala-like unit connected to a second 19-Ala α-helix terminated by a second C-terminal-protonated Lys. The Coulomb potentials arising from the two charged Lys residues and dipole potentials arising from the two oppositely directed 72 D dipoles of the α-helices act to stabilize the SS bond's σ* orbital. The Coulomb potentials provide stabilization of 1 eV, while the two large dipoles generate an additional 4 eV. Such stabilization allows the SS σ* orbital to attach an electron and thereby generate disulfide bond cleavage products. Although calculations are performed only on SS bond cleavage, discussion of N-C(α) bond cleavage caused by electron attachment to amide π* orbitals is also presented. The magnitudes of the stabilization energies as well as the fact that they arise from Coulomb and dipole potentials are supported by results on a small model system consisting of a H(3)C-SS-CH(3) molecule with positive and negative fractional point charges to its left and right designed to represent (i) two positive charges ca. 32 Å distant (i.e., the two charged Lys sites of the peptide model) and (ii) two 72 D dipoles (i.e., the two α-helices). Earlier workers suggested that internal dipole forces in polypeptides could act to guide incoming free electrons (i.e., in electron capture dissociation (ECD)) toward the positive end of the dipole and thus affect the branching ratios for cleaving various bonds. Those workers argued that, because of the huge mass difference between an anion donor and a free electron, internal dipole forces would have a far smaller influence over the trajectory of a donor (i.e., in electron transfer dissociation

  2. Electron scattering resonances and dissociative attachment in polyatomic molecules

    International Nuclear Information System (INIS)

    Olthoff, J.K.

    1985-01-01

    A relatively new technique, electron transmission spectroscopic, is now being used to investigate the unoccupied valence molecular orbitals of many chemical compounds. Electron-transmission spectroscopy measures the energy of negative ion states that arise from electron capture into unoccupied molecular orbitals. Additional information about the unoccupied orbitals may be obtained if the negative ion decays by way of dissociation. Determination of the identity, kinetic energy, and production rates of stable ion fragments supplies information about the shape and position of the potential energy curves which describe the electronic states of the molecule and the anion. Used together, photoelectron, electron transmission, and dissociation data can produce a complete picture of a molecule's valence electronic structure. For this work, a time-of-flight mass spectrometer was attached to an electron transmission spectrometer to observe negative ion fragments due to dissociative attachment. The mass spectrometer measures the identify and kinetic energy of stable negative ions as a function of incident electron energy. Electron transmission spectra and ion production data were acquired for many compounds in four chemical categories

  3. Dipole-bound states as doorways in (dissociative) electron attachment

    International Nuclear Information System (INIS)

    Sommerfeld, Thomas

    2005-01-01

    This communication starts with a comparison of dissociative recombination and dissociative attachment placing emphasis on the role of resonances as reactive intermediates. The main focus is then the mechanism of electron attachment to polar molecules at very low energies (100 meV). The scheme considered consists of two steps: First, an electron is captured in a diffuse dipole-bound state depositing its energy in the vibrational degrees of freedom, in other words, a vibrational Feshbach resonance is formed. Then, owing to the coupling with a valence state, the electron is transferred into a compact valence orbital, and depending on the electron affinities of the valence state and possible dissociation products, as well as on the details of the intramolecular redistribution of vibrational energy, long-lived anions can be generated or dissociation reactions can be initiated. The key property in this context is the electronic coupling strength between the diffuse dipole-bound and the compact valence states. We describe how the coupling strength can be extracted from ab initio data, and present results for Nitromethane, Uracil and Cyanoacetylene

  4. Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea

    Energy Technology Data Exchange (ETDEWEB)

    Huber, S. E.; Tanzer, K.; Denifl, S. [Institute for Ion Physics and Applied Physics and Center of Molecular Biosciences Innsbruck, Leopold Franzens University of Innsbruck, Technikerstr. 25, 6020 Innsbruck (Austria); Śmiałek, M. A., E-mail: smialek@pg.gda.pl [Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland)

    2016-06-14

    Dissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation channels. Moreover, thermodynamic thresholds for various fragmentation reactions are reported to support the discussion of the experimental findings. The dominant dissociation channel, which was observed over a broad range of energies, is associated with formation of NCO{sup −}, water, and the amidogen (NH{sub 2}) radical. The second and third most dominant dissociation channels are associated with formation of NCNH{sup −} and NHCONH{sub 2}{sup −}, respectively, which are both directly related to formation of the highly reactive hydroxyl radical. Other ions observed with significant abundance in the mass spectra were NH{sub 2}{sup −}/O{sup −}, OH{sup −}, CN{sup −}, HNOH{sup −}, NCONH{sub 2}{sup −}, and ONHCONH{sub 2}{sup −}.

  5. Threshold electron impact ionization of molecules (CF4, CHF3, CH4, C3H8) and clusters (Ar, Ne, H2, D2), dissociative electron attachment to hydrogen and surface induced reactions of fullerenes (Cn, n=50-60)

    International Nuclear Information System (INIS)

    Fiegele, T.

    2001-02-01

    : a) in the present study the appearance energy of the dimer ion is always equal or lower than the appearance energy of the trimer ion and b) the present appearance energies of larger clusters are shifted to higher values as compared to the photoionization data where available (e.g. in the case of Ar). Taking into account the present accuracy we are able to demonstrate that for rare gas clusters the electron impact ionization process proceeds in a different way than photoionization. Moreover, as there is no simple way to mass select neutral clusters before ionization also the amount of cluster ions that are produced from larger clusters by evaporation can influence the appearance energies. We have studied this phenomenon by changing the stagnation gas temperature (and therefore the cluster size distribution). We clearly observe a dependence that supports this idea. The evaluation of appearance energies was also tested by studying parent and fragment ions of methane and propane. Following this, the appearance energies of the greenhouse gases carbon tetrafluoride and trifluoromethane were measured. Both gases are used in the semiconductor industry and especially for the CHF3 only a few and limited data sets were available up to now. The present measurements improve and complete the tabulated values. The present set-up allows also the study of high resolution electron attachment reactions. This technique was applied to dissociative electron attachment to hydrogen. This process is an important source for large concentrations of H- in low temperature plasmas and the detailed knowledge of the formation is very important for modeling of such plasmas in thermonuclear fusion devices. It was possible to solve discrepancies between earlier experiments and theoretical results concerning the cross section of the electron attachment in the energy range of about 4 eV. With additional results from a trochoidal electron monochromator a detailed study on the influence of rotational

  6. Dissociative electron attachment and charge transfer in condensed matter

    International Nuclear Information System (INIS)

    Bass, A.D.; Sanche, L.

    2003-01-01

    Experiments using energy-selected beams of electrons incident from vacuum upon thin vapour deposited solids show that, as in the gas-phase, scattering cross sections at low energies are dominated by the formation of temporary negative ions (or resonances) and that molecular damage may be effected via dissociative electron attachment (DEA). Recent results also show that charge transfer between anionic states of target molecules and their environment is often crucial in determining cross sections for electron driven processes. Here, we review recent work from our laboratory, in which charge transfer is observed. For rare gas solids, electron exchange between the electron-exciton complex and either a metal substrate or co-adsorbed molecule enhances the desorption of metastable atoms and/or molecular dissociation. We discuss how transient electron capture by surface electron states of a substrate and subsequent electron transfer to a molecular adsorbate enhances the effective cross sections for DEA. We also consider the case of DEA to CF 2 Cl 2 condensed on water and ammonia ices, where electron exchange between pre-solvated electron states of ice and transient molecular anions can also increase DEA cross sections. Electron transfer from molecular resonances into pre-solvated electron states of ice is also discussed

  7. Dissociative electron attachment to methylhalides in 3-methylhexane glassy matrix

    International Nuclear Information System (INIS)

    Harada, K.; Irie, M.; Yoshida, H.

    1976-01-01

    Dissociative electron attachment reaction to CH 3 I, CH 3 Cl and CH 3 F in a 3-methylhexane glassy matrix was studied by determining the yield of trapped electrons and that of methyl radicals immediately after γ irradiation at 77 K as a function of the scavenger concentration. The efficiency of conversion from the trapped electrons to the methyl radicals was also studied by photobleaching the trapped electrons. The results obtained are (1) the dissociative electron attachment occurs to CH 3 F, for which the gas phase data indicate that the reaction is endothermic by 1.2 eV, during either the γ irradiation or the photobleaching, and (2) CH 3 F is relatively less efficient in scavenging photo-liberated electrons than in scavenging the electrons during the γ irradiation, whereas CH 3 I and CH 3 Cl are efficient scavengers for both the electrons. The dependence of the yields of the trapped electrons and the methyl radicals is discussed in terms of the electron-tunnelling mechanism and the epithermal electron-scavenging mechanism. (author)

  8. Electron ionization and dissociation of aliphatic amino acids

    Science.gov (United States)

    Papp, P.; Shchukin, P.; Kočíšek, J.; Matejčík, Š.

    2012-09-01

    We present experimental and theoretical study of electron ionization and dissociative ionization to the gas phase amino acids valine, leucine, and isoleucine. A crossed electron/molecular beams technique equipped with quadrupole mass analyzer has been applied to measure mass spectra and ion efficiency curves for formation of particular ions. From experimental data the ionization energies of the molecules and the appearance energies of the fragment ions were determined. Ab initio calculations (Density Functional Theory and G3MP2 methods) were performed in order to calculate the fragmentation paths and interpret the experimental data. The experimental ionization energies of parent molecules [P]+ 8.91 ± 0.05, 8.85 ± 0.05, and 8.79 ± 0.05 eV and G3MP2 ionization energies (adiabatic) of 8.89, 8.88, and 8.81 eV were determined for valine, leucine, and isoleucine, respectively, as well as the experimental and theoretical threshold energies for dissociative ionization channels. The comparison of experimental data with calculations resulted in identification of the ions as well as the neutral fragments formed in the dissociative reactions. Around 15 mass/charge ratio fragments were identified from the mass spectra by comparison of experimental appearance energies with calculated reaction enthalpies for particular dissociative reactions.

  9. Dissociative recombination of interstellar ions: electronic structure calculations for HCO+

    International Nuclear Information System (INIS)

    Kraemer, W.P.; Hazi, A.U.

    1985-01-01

    The present study of the interstellar formyl ion HCO + is the first attempt to investigate dissociative recombination for a triatomic molecular ion using an entirely theoretical approach. We describe a number of fairly extensive electronic structure calculations that were performed to determine the reaction mechanism of the e-HCO + process. Similar calculations for the isoelectronic ions HOC + and HN 2 + are in progress. 60 refs

  10. Electron Transfer Dissociation and Collision-Induced Dissociation of Underivatized Metallated Oligosaccharides

    Science.gov (United States)

    Schaller-Duke, Ranelle M.; Bogala, Mallikharjuna R.; Cassady, Carolyn J.

    2018-05-01

    Electron transfer dissociation (ETD) and collision-induced dissociation (CID) were used to investigate underivatized, metal-cationized oligosaccharides formed via electrospray ionization (ESI). Reducing and non-reducing sugars were studied including the tetrasaccharides maltotetraose, 3α,4β,3α-galactotetraose, stachyose, nystose, and a heptasaccharide, maltoheptaose. Univalent alkali, divalent alkaline earth, divalent and trivalent transition metal ions, and a boron group trivalent metal ion were adducted to the non-permethylated oligosaccharides. ESI generated [M + Met]+, [M + 2Met]2+, [M + Met]2+, [M + Met - H]+, and [M + Met - 2H]+ most intensely along with low intensity nitrate adducts, depending on the metal and sugar ionized. The ability of these metal ions to produce oligosaccharide adduct ions by ESI had the general trend: Ca(II) > Mg(II) > Ni(II) > Co(II) > Zn(II) > Cu(II) > Na(I) > K(I) > Al(III) ≈ Fe(III) ≈ Cr(III). Although trivalent metals were utilized, no triply charged ions were formed. Metal cations allowed for high ESI signal intensity without permethylation. ETD and CID on [M + Met]2+ produced various glycosidic and cross-ring cleavages, with ETD producing more cross-ring and internal ions, which are useful for structural analysis. Product ion intensities varied based on glycosidic-bond linkage and identity of monosaccharide sub-unit, and metal adducts. ETD and CID showed high fragmentation efficiency, often with complete precursor dissociation, depending on the identity of the adducted metal ion. Loss of water was occasionally observed, but elimination of small neutral molecules was not prevalent. For both ETD and CID, [M + Co]2+ produced the most uniform structurally informative dissociation with all oligosaccharides studied. The ETD and CID spectra were complementary. [Figure not available: see fulltext.

  11. Electron Transfer Dissociation and Collision-Induced Dissociation of Underivatized Metallated Oligosaccharides

    Science.gov (United States)

    Schaller-Duke, Ranelle M.; Bogala, Mallikharjuna R.; Cassady, Carolyn J.

    2018-02-01

    Electron transfer dissociation (ETD) and collision-induced dissociation (CID) were used to investigate underivatized, metal-cationized oligosaccharides formed via electrospray ionization (ESI). Reducing and non-reducing sugars were studied including the tetrasaccharides maltotetraose, 3α,4β,3α-galactotetraose, stachyose, nystose, and a heptasaccharide, maltoheptaose. Univalent alkali, divalent alkaline earth, divalent and trivalent transition metal ions, and a boron group trivalent metal ion were adducted to the non-permethylated oligosaccharides. ESI generated [M + Met]+, [M + 2Met]2+, [M + Met]2+, [M + Met - H]+, and [M + Met - 2H]+ most intensely along with low intensity nitrate adducts, depending on the metal and sugar ionized. The ability of these metal ions to produce oligosaccharide adduct ions by ESI had the general trend: Ca(II) > Mg(II) > Ni(II) > Co(II) > Zn(II) > Cu(II) > Na(I) > K(I) > Al(III) ≈ Fe(III) ≈ Cr(III). Although trivalent metals were utilized, no triply charged ions were formed. Metal cations allowed for high ESI signal intensity without permethylation. ETD and CID on [M + Met]2+ produced various glycosidic and cross-ring cleavages, with ETD producing more cross-ring and internal ions, which are useful for structural analysis. Product ion intensities varied based on glycosidic-bond linkage and identity of monosaccharide sub-unit, and metal adducts. ETD and CID showed high fragmentation efficiency, often with complete precursor dissociation, depending on the identity of the adducted metal ion. Loss of water was occasionally observed, but elimination of small neutral molecules was not prevalent. For both ETD and CID, [M + Co]2+ produced the most uniform structurally informative dissociation with all oligosaccharides studied. The ETD and CID spectra were complementary. [Figure not available: see fulltext.

  12. Electron-neutral scattering cross sections for CO2: a complete and consistent set and an assessment of dissociation

    International Nuclear Information System (INIS)

    Grofulović, Marija; Alves, Luís L; Guerra, Vasco

    2016-01-01

    This work proposes a complete and consistent set of cross sections for electron collisions with carbon dioxide (CO 2 ) molecules to be published in the IST-Lisbon database with LXCat. The set is validated from the comparison between swarm parameters calculated using a two-term Boltzmann solver and the available experimental data. The importance of superelastic collisions with CO 2 (0 1 0) molecules at low values of the reduced electric field is discussed. Due to significant uncertainties, there are ongoing debates regarding the deconvolution of cross sections that describe generic energy losses at specific energy thresholds into cross sections that describe individual processes. An important example of these uncertainties is with the dissociation of CO 2 , for which the total electron impact dissociation cross section has not yet been unambiguously identified. The available dissociation cross sections are evaluated and discussed, and a strategy to obtain electron-impact dissociation rate coefficients is suggested. (paper)

  13. Fundamental study of ionization and dissociation processes caused by electron impact in aromatic molecules; application of the quasi-equilibrium theory to phenanthrene and to methylphenanthrenes; Etudes fondamentales des processus d'ionisation et de dissociation des molecules aromatiques par impact electronique et application de la theorie du quasi-equilibre au phenanthrene et aux methyl-phenanthrenes

    Energy Technology Data Exchange (ETDEWEB)

    Nounou, P [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1969-07-01

    The quasi-equilibrium theory has been applied only to the family of long chain aliphatic hydrocarbons. We have tried to extend it to phenanthrene and methyl-phenanthrenes molecules, i.e. to aromatic molecules possessing a great number of degrees of freedom. In a first part, we have attempted to give a method of interpretation of the ionization and dissociation processes of the phenanthrenic molecules. These preliminary experimental studies of the behaviour under electron impact of the compounds provide us a great wealth of information about important structural transformations of the molecular and fragment ions, and also about auto-ionization and excitation processes of the studied molecules. The experimental study of the metastable peaks has then confirmed the validity of the preceding dissociation processes, while it gave with more accuracy some thermodynamical values in connection with decomposition reactions. The three studies of the ionization, then dissociation processes and of the metastable peaks, represent the three phases of a general method of interpretation of the fragmentation in mass spectrometry. In order to give this method a theoretical basis, we have carried out the molecular diagrams of each of the studied, compounds, showing by this way the aid of Quantum Mechanics to the study of excited and ionic states. In a second part, we have carried out the mass spectra of the phenanthrene and methyl-phenanthrenes molecules by means of the rate constants expression given by ROSENSTOCK. We have proposed new methods of calculation of the frequency factors, for the aliphatic molecules as well as the aromatic ones. If the rather good agreement observed between the experimental and calculated results cannot be surely attributed to the validity of the theory, however it out-lines the interest presented by the application of this theory to large aromatic molecules. Furthermore, the results at which we arrived provide us with interesting information about the

  14. Electron Detachment Dissociation (EDD) of Fluorescently Labeled Sialylated Oligosaccharides

    Science.gov (United States)

    Zhou, Wen; Håkansson, Kristina

    2012-01-01

    We explored the application of electron detachment dissociation (EDD) and infrared multiphoton dissociation (IRMPD) tandem mass spectrometry to fluorescently labeled sialylated oligosaccharides. Standard sialylated oligosaccharides and a sialylated N-linked glycan released from human transferrin were investigated. EDD yielded extensive glycosidic cleavages and cross-ring cleavages in all cases studied, consistently providing complementary structural information compared to IRMPD. Neutral losses and satellite ions such as C – 2H ions were also observed following EDD. In addition, we examined the influence of different fluorescent labels. The acidic label 2-aminobenzoic acid (2-AA) enhanced signal abundance in negative-ion mode. However, few cross-ring fragments were observed for 2-AA labeled oligosaccharides. The neutral label 2-aminobenzamide (2-AB) resulted in more cross-ring cleavages compared to 2-AA labeled species, but not as extensive fragmentation as for native oligosaccharides, likely resulting from altered negative charge locations from introduction of the fluorescent tag. PMID:22120881

  15. Dissociative electron attachment on surfaces and in bulk media

    International Nuclear Information System (INIS)

    Fabrikant, Ilya I.

    2007-01-01

    A theory of dissociative electron attachment to molecules condensed at surfaces and embedded within bulk media is developed. The theory of low-energy electron diffraction is used to obtain the width for electron-molecule resonance scattering in the condensed phase from the width for the gas phase. It is then employed for the calculation of dissociative attachment in the framework of the nonlocal complex potential theory. Specific calculations using the effective mass approximation are carried out for electron attachment to CH 3 Cl and CF 3 Cl molecules physisorbed on the surface of a Kr film. The role of image states and image-potential resonances is analyzed. The results show an increase by several orders of magnitude in the cross section for physisorbed molecules as compared with gas-phase molecules. This is in general agreement with the measured cross sections. However, the position of the peak in the cross section for CH 3 Cl is significantly shifted towards higher energies as compared to experiment [K. Nagesha et al., J. Chem. Phys. 114, 4934 (2001)], and the magnitude of the calculated cross section for CF 3 Cl at the surface is significantly higher than the measured value. Possible reasons for disagreements are analyzed

  16. Dissociative attachment reactions of electrons with gas phase superacids

    International Nuclear Information System (INIS)

    Liu, X.

    1992-01-01

    Using the flowing afterglow Langmuir probe (FALP) technique, dissociative attachment coefficients β for reactions of electrons with gas phase superacids HCo(PF 3 ) 4 , HRh(PF 3 ) 4 and carbonyl hydride complexes HMn(CO) 5 , HRe(CO) 5 have been determined under thermal conditions over the approximate temperature range 300∼550 K. The superacids react relatively slowly ( max ) with free electrons in a thermal plasma, and the values of β obtained this far do not show a correlation between acidity and β. The pioneer researchers in this field had speculated that any superacid would be a rapid attacher of electrons; it was found that this speculation is not true in general. The product distribution of electron attachment reaction to HCo(PF 3 ) 4 was found to be independent of temperature even though the β[HCo(PF 3 ) 4 ] increases with temperature. This proposes that the electron attachment process occurs well before the excited complex dissociates. In addition, the activation energy of HCo(PF 3 ) 4 for electron attachment has been derived from the Arrhenius plots. The carbonyl hydride complexes, HMn(CO) 5 and HRe(CO) 5 , react relatively rapidly (>1/4 of β max ) with free electrons in thermal plasma. This indicates that these reactions cannot be significantly endothermic. Observation of rapid attachment for these non-superacids shows that the Mn-CO and Re-CO bonds are weaker than the Mn-H and Re-H bonds, respectively. Comparisons between the carbonyl and trifluorophosphine cases implies that fast electron capture is related more to the CO ligand than to the transition-metal species

  17. Electron detachment dissociation of fluorescently labeled sialylated oligosaccharides.

    Science.gov (United States)

    Zhou, Wen; Håkansson, Kristina

    2011-12-01

    We explored the application of electron detachment dissociation (EDD) and infrared multiphoton dissociation (IRMPD) tandem mass spectrometry to fluorescently labeled sialylated oligosaccharides. Standard sialylated oligosaccharides and a sialylated N-linked glycan released from human transferrin were investigated. EDD yielded extensive glycosidic cleavages and cross-ring cleavages in all cases studied, consistently providing complementary structural information compared with infrared multiphoton dissociation. Neutral losses and satellite ions such as C-2H ions were also observed following EDD. In addition, we examined the influence of different fluorescent labels. The acidic label 2-aminobenzoic acid (2-AA) enhanced signal abundance in negative-ion mode. However, few cross-ring fragments were observed for 2-AA-labeled oligosaccharides. The neutral label 2-aminobenzamide (2-AB) resulted in more cross-ring cleavages compared with 2-AA-labeled species, but not as extensive fragmentation as for native oligosaccharides, likely resulting from altered negative charge locations from introduction of the fluorescent tag. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Suppression of low-energy dissociative electron attachment in Fe(CO)5 upon clustering

    Czech Academy of Sciences Publication Activity Database

    Lengyel, Jozef; Papp, P.; Matejčík, Š.; Kočišek, Jaroslav; Fárník, Michal; Fedor, Juraj

    2017-01-01

    Roč. 8, č. 1 (2017), s. 2200-2207 ISSN 2190-4286 R&D Projects: GA ČR GA17-04844S; GA ČR(CZ) GA17-04068S; GA ČR GJ16-10995Y Grant - others:COST(XE) CM1301 Institutional support: RVO:61388955 Keywords : aggregation effects * FEBID * dissociative electron attachment Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.127, year: 2016

  19. Dissociative resonance electron capture in methylmercaptane and methylmercaptane-d3

    International Nuclear Information System (INIS)

    Sugiura, Toshio; Arakawa, Kazuo.

    1975-01-01

    The formation of negative ions by electron impact of methylmercaptane and methylmercaptane-3 3 has been investigated as a function of the electron energy. Appearance potentials, energies of resonance peaks, full widths of half maxima in resonance peak and relative formation cross sections have been determined about the negative ions of H - , D - , CH 3 S - , CD 3 S - , SH - , S - , CH 2 - , CD 2 - , Ch - and CD - . The dissociation energy of S-H bond and an electron affinity of CH 3 S radical have been determined as 4.7 +- 0.1 and 3.18 +- 0.2 eV, respectively. (auth.)

  20. Higher energy dissociative electron attachment cross sections in sulfur dioxide

    International Nuclear Information System (INIS)

    Kurepa, M.; Pejcev, V.; Cadez, I.

    2000-01-01

    Experimental results of total electron attachment cross sections are presented with, for comparison, two additional sets of data, those of Orient and Srivastava and of Spyrou et al.. Both were normalized to present values of the first attachment peak at 4,6 eV, in order to show more clearly differences in cross section curve shapes. In fact, data of Orient and Srivastava are larger that the present ones for a factor of 2,82; while those of Spyrou et al. are higher only for 3,70 %. Both these sets of data, as well as those by Cadez et al., cover an incident electron energy range 3,40 - 9,40 eV. Electron attachment processes at energies higher that 9,40 eV have been in fact detected and measured in the same set of experiments that led to former publication of lower energy attachment processes by Cadez et al.. At that time in none of experiments, that could distinguished ionic species formed in dissociation attachment processes, was a sign of ions at incident electron energies exceeding 9,40 eV. That caused our ignorance toward processes detected and measured at higher incident electron energies, mainly since they were at least one order of magnitude lower that the two peaks at 4,6 eV and 7,3 eV, respectively. Without additional experiments, that include mass analysis of ionic species formed in dissociative electron attachment processes, it is not possible to give any sound explanation to causes of peaks at energies higher that 8,0 eV

  1. Substrate dependence of electron-stimulated O - yields from dissociative electron attachment to physisorbed O2

    Science.gov (United States)

    Huels, M. A.; Parenteau, L.; Sanche, L.

    1994-03-01

    We present measurements of O- electron stimulated desorption yields obtained under identical experimental conditions from 0.15 monolayers (ML) of O2 deposited onto disordered substrates consisting of 4 ML of either Kr, Xe, C2H6, C2H4, N2O, CH3Cl, or H2O, all condensed on Pt (polycrystalline). The resulting O- yield functions, for incident electron energies below 20 eV, are compared to that obtained from the O2/Kr solid; this allows us to assess the order of magnitude effects of the local substrate environment on dissociative electron attachment (DEA) via the 2Πu and gas phase forbidden 2Σ+g,u resonances of O-2. We note that, in addition to electron energy losses in the substrate prior to DEA to O2 and post-dissociation interactions of the O- with the substrate molecules, charge or energy transfer from the O-2 transient anion to a substrate molecule, and capture of the incident electron into a dissociative anion resonance of the substrate molecule may contribute to a reduced O- yield from the physisorbed O2. In the case of O2 deposited on amorphous ice, we find that the O- signal from DEA to O2 is completely absent for electron energies below 14 eV; we attribute this to a complete quenching of the dissociative O-2(2Πu, 2Σ+) resonances by the adjacent water molecules.

  2. A dissociative electron attachment cross-section estimator

    International Nuclear Information System (INIS)

    Munro, James J; Harrison, Stephen; Fujimoto, Milton M; Tennyson, Jonathan

    2012-01-01

    Dissociative electron attachment (DEA) is the major process where molecules are destroyed in low-energy plasmas. DEA cross sections are therefore important for a whole variety of applications but are both hard to measure or compute accurately. A method for estimating DEA cross sections based a simple resonance plus survival model is presented. Test results are presented for DEA of molecular oxygen and molecular chlorine, for which experimental measurements are available for comparison, and SiBr and SiBr 2 , for which no previous data is available. The estimator has been implemented as part of Quantemol-N expert system which uses the R-matrix method to predict resonance positions and widths.

  3. Proton and electron impact on molecular and atomic oxygen: I. High resolution fluorescence spectra in the visible and VUV spectral range and emission cross-sections for dissociative ionisation and excitation of O2

    International Nuclear Information System (INIS)

    Wilhelmi, O.; Schartner, K.H.

    2000-01-01

    For pt.II see ibid., vol.11, p.45-58, 2000. Molecular oxygen O 2 was dissociated in collisions with protons and electrons in the intermediate velocity range (p + -energies: 17-800 keV, e - -energies: 0.2-2 keV). Fluorescence from excited atomic and singly ionised fragments and from singly ionised molecules was detected in the VUV and in the visible and near UV spectral range. Highly resolved spectra are presented for the VUV (46-131 nm) and the near UV/visible (340-605 nm) spectral range. Absolute emission cross-sections have been determined for dissociative ionisation and excitation leading to fluorescence in the VUV. Results are compared with published data. (orig.)

  4. Oxidant enhancement in martian dust devils and storms: storm electric fields and electron dissociative attachment.

    Science.gov (United States)

    Delory, Gregory T; Farrell, William M; Atreya, Sushil K; Renno, Nilton O; Wong, Ah-San; Cummer, Steven A; Sentman, Davis D; Marshall, John R; Rafkin, Scot C R; Catling, David C

    2006-06-01

    Laboratory studies, numerical simulations, and desert field tests indicate that aeolian dust transport can generate atmospheric electricity via contact electrification or "triboelectricity." In convective structures such as dust devils and dust storms, grain stratification leads to macroscopic charge separations and gives rise to an overall electric dipole moment in the aeolian feature, similar in nature to the dipolar electric field generated in terrestrial thunderstorms. Previous numerical simulations indicate that these storm electric fields on Mars can approach the ambient breakdown field strength of approximately 25 kV/m. In terrestrial dust phenomena, potentials ranging from approximately 20 to 160 kV/m have been directly measured. The large electrostatic fields predicted in martian dust devils and storms can energize electrons in the low pressure martian atmosphere to values exceeding the electron dissociative attachment energy of both CO2 and H2O, which results in the formation of the new chemical products CO/O- and OH/H-, respectively. Using a collisional plasma physics model, we present calculations of the CO/O- and OH/H- reaction and production rates. We demonstrate that these rates vary geometrically with the ambient electric field, with substantial production of dissociative products when fields approach the breakdown value of approximately 25 kV/m. The dissociation of H2O into OH/H- provides a key ingredient for the generation of oxidants; thus electrically charged dust may significantly impact the habitability of Mars.

  5. Dissociative electron attachment to the gas-phase nucleobase hypoxanthine

    Energy Technology Data Exchange (ETDEWEB)

    Dawley, M. Michele [Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Tanzer, Katrin; Denifl, Stephan, E-mail: Stephan.Denifl@uibk.ac.at, E-mail: Sylwia.Ptasinska.1@nd.edu [Institut für Ionenphysik und Angewandte Physik, and Center for Molecular Biosciences Innsbruck (CMBI), Leopold-Franzens Universität Innsbruck, Technikerstr. 25, A-6020 Innsbruck (Austria); Carmichael, Ian [Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Ptasińska, Sylwia, E-mail: Stephan.Denifl@uibk.ac.at, E-mail: Sylwia.Ptasinska.1@nd.edu [Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556 (United States)

    2015-06-07

    We present high-resolution measurements of the dissociative electron attachment (DEA) to isolated gas-phase hypoxanthine (C{sub 5}H{sub 4}N{sub 4}O, Hyp), a tRNA purine base. The anion mass spectra and individual ion efficiency curves from Hyp were measured as a function of electron energy below 9 eV. The mass spectra at 1 and 6 eV exhibit the highest anion yields, indicating possible common precursor ions that decay into the detectable anionic fragments. The (Hyp − H) anion (C{sub 5}H{sub 3}N{sub 4}O{sup −}) exhibits a sharp resonant peak at 1 eV, which we tentatively assign to a dipole-bound state of the keto-N1H,N9H tautomer in which dehydrogenation occurs at either the N1 or N9 position based upon our quantum chemical computations (B3LYP/6-311+G(d,p) and U(MP2-aug-cc-pVDZ+)) and prior studies with adenine. This closed-shell dehydrogenated anion is the dominant fragment formed upon electron attachment, as with other nucleobases. Seven other anions were also observed including (Hyp − NH){sup −}, C{sub 4}H{sub 3}N{sub 4}{sup −}/C{sub 4}HN{sub 3}O{sup −}, C{sub 4}H{sub 2}N{sub 3}{sup −}, C{sub 3}NO{sup −}/HC(HCN)CN{sup −}, OCN{sup −}, CN{sup −}, and O{sup −}. Most of these anions exhibit broad but weak resonances between 4 and 8 eV similar to many analogous anions from adenine. The DEA to Hyp involves significant fragmentation, which is relevant to understanding radiation damage of biomolecules.

  6. Kinetic-energy distributions of O- produced by dissociative electron attachment to physisorbed O2

    International Nuclear Information System (INIS)

    Huels, M.A.; Parenteau, L.; Michaud, M.; Sanche, L.

    1995-01-01

    We report measurements of the kinetic energy (E k ) distributions of O - produced by low-energy electron impact (5.5--19.5 eV) on disordered multilayers of O 2 physisorbed on a polycrystalline Pt substrate. The results confirm that dissociative electron attachment (DEA) proceeds via the formation of the 2 Π u , 2 Σ g + (I), and 2 Σ x + (II) (x=g and/or u) states of O 2 -* . We also find evidence for an additional resonance, namely the 2 Σ u + (I), positioned at about 10 eV above the neutral ground state in the Franck-Condon region, and dissociating into O - +O( 3 P). The measurements suggest that the autodetachment lifetimes of the 2 Σ u + (I) and 2 Σ g + (II) states may be longer than previously suggested. It is also observed that the effects of electron energy loss (EEL) in the solid prior to DEA, O - scattering in the solid after dissociation, and the charge-induced polarization energy of the solid, broaden the E k distributions, shift them to lower anion energies, and result in additional structure in them. The effects of EEL on the desorption dynamics of O - are estimated from high-resolution electron-energy-loss spectra and excitation functions for losses in the vicinity of the Schumann-Runge continuum of the physisorbed O 2 molecules. We find indications for an enhancement of the optically forbidden X 3 Σ g - →A 3 Σ u + transition, and observe that the gas-phase Rydberg bands, for energy losses above 7 eV, are not distinguishable in the condensed phase

  7. Dissociative excitation of lithium atom in electron collisions with LiBr molecules

    International Nuclear Information System (INIS)

    Smirnov, Yu.M.

    1998-01-01

    Effective cross sections of the lithium atom dissociative excitation in electron collisions with the LiBr molecules are measured. The measurement error equals 5-12%. The optical functions of the lithium atom dissociative excitation are calculated on the basis of the data obtained

  8. Electron Transfer and Collision Induced Dissociation of Non-Derivatized and Derivatized Desmosine and Isodesmosine

    NARCIS (Netherlands)

    Ongay, Sara; Hermans, Jos; Bruins, Andries P.; Nieuwendijk, Adrianus M. C. H.; Overkleeft, Hermen; Bischoff, Rainer

    Electron transfer dissociation (ETD) has attracted increasing interest due to its complementarity to collision-induced dissociation (CID). ETD allows the direct localization of labile post-translational modifications, which is of main interest in proteomics where differences and similarities between

  9. Ab initio study of dissociative attachment of low-energy electrons to F2

    International Nuclear Information System (INIS)

    Hazi, A.U.; Orel, A.E.; Rescigno, T.N.

    1981-01-01

    Adiabatic-nuclei resonance theory has been applied to the study of dissociative attachment of low-energy electrons to F 2 . Stieltjes moment theory was used to derive fixed-nuclei electronic resonance parameters from large scale configuration-interaction calculations on F 2 and F 2 - . Dissociative attachment cross sections are reported for the four lowest vibrational levels of F 2 and compared to available experimental data

  10. Electron impact study of potassium hydroxide

    Science.gov (United States)

    Vuskovic, L.; Trajmar, S.

    1979-01-01

    An attempt is made to measure the sum of the elastic, rotational and vibrational scattering of electrons by KOH at low impact energies (5 to 20 eV) at angles from 10 to 120 deg. Energy loss spectra taken in the 0 to 18 eV range using an electron impact spectrometer are used to identify the species contributing to electric scattering. At temperatures between 300 and 500 C, only inelastic spectral features belonging to water are detected, while at temperatures from 500 to 800 C strong atomic K lines, indicative of molecular dissociation, and H2 energy loss features become prominent. No features attributable to KOH, the KOH dimer, O2 or potassium oxides were observed, due to the effects of the dissociation products, and it is concluded that another technique will have to be developed in order to measure electron scattering by KOH.

  11. Observing electron localization in a dissociating H2+ molecule in real time.

    Science.gov (United States)

    Xu, H; Li, Zhichao; He, Feng; Wang, X; Atia-Tul-Noor, A; Kielpinski, D; Sang, R T; Litvinyuk, I V

    2017-06-16

    Dissociation of diatomic molecules with odd number of electrons always causes the unpaired electron to localize on one of the two resulting atomic fragments. In the simplest diatomic molecule H 2 + dissociation yields a hydrogen atom and a proton with the sole electron ending up on one of the two nuclei. That is equivalent to breaking of a chemical bond-the most fundamental chemical process. Here we observe such electron localization in real time by performing a pump-probe experiment. We demonstrate that in H 2 + electron localization is complete in just 15 fs when the molecule's internuclear distance reaches 8 atomic units. The measurement is supported by a theoretical simulation based on numerical solution of the time-dependent Schrödinger equation. This observation advances our understanding of detailed dynamics of molecular dissociation.

  12. Remote control of the dissociative ionization of H2 based on electron-H2 + entanglement

    Science.gov (United States)

    Wang, Jun-Ping; He, Feng

    2018-04-01

    The single ionization of H2 in strong laser fields creates the correlated electron-H2 + pair. Based on such a correlation, we conceive a strategy to control the energy spectra of the freed electron or dissociative fragments by simulating the time-dependent Schrödinger equation. Two attosecond pulses in a train produce the replica of electron-H2 + pairs, which are to be steered by a time-delayed phase-stabilized (mid)infrared laser pulse. By controlling the behavior of the freed electron, the dissociation of H2 + can be controlled even though there is no direct laser-H2 + coupling. On the other hand, the photoelectron energy spectra can be manipulated via laser-H2 + coupling. This study demonstrates the entanglement of molecular quantum wave packets, and affords a route to remotely control molecular dissociative ionization.

  13. Dissociated Structure of Dislocation Loops with Burgers Vector alpha in Electron-Irradiated Cu-Ni

    DEFF Research Database (Denmark)

    Bilde-Sørensen, Jørgen; Leffers, Torben; Barlow, P.

    1977-01-01

    The rectangular dislocation loops with total Burgers vector a100 which are formed in Cu-Ni alloys during 1 MeV electron irradiation at elevated temperatures have been examined by weak-beam electron microscopy. The loop edges were found to take up a Hirth-lock configuration, dissociating into two ...

  14. Electron beam induced fluorescence measurements of the degree of hydrogen dissociation in hydrogen plasmas

    NARCIS (Netherlands)

    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

  15. Electron-Nuclear Energy Sharing in Above-Threshold Multiphoton Dissociative Ionization of H2

    DEFF Research Database (Denmark)

    Wu, J.; Kunitski, M.; Pitzer, M.

    2013-01-01

    We report experimental observation of the energy sharing between electron and nuclei in above-threshold multiphoton dissociative ionization of H2 by strong laser fields. The absorbed photon energy is shared between the ejected electron and nuclei in a correlated fashion, resulting in multiple...... diagonal lines in their joint energy spectrum governed by the energy conservation of all fragment particles....

  16. Hexuronic Acid Stereochemistry Determination in Chondroitin Sulfate Glycosaminoglycan Oligosaccharides by Electron Detachment Dissociation

    Science.gov (United States)

    Leach, Franklin E.; Ly, Mellisa; Laremore, Tatiana N.; Wolff, Jeremy J.; Perlow, Jacob; Linhardt, Robert J.; Amster, I. Jonathan

    2012-09-01

    Electron detachment dissociation (EDD) has previously provided stereo-specific product ions that allow for the assignment of the acidic C-5stereochemistry in heparan sulfate glycosaminoglycans (GAGs), but application of the same methodology to an epimer pair in the chondroitin sulfate glycoform class does not provide the same result. A series of experiments have been conducted in which glycosaminoglycan precursor ions are independently activated by electron detachment dissociation (EDD), electron induced dissociation (EID), and negative electron transfer dissociation (NETD) to assign the stereochemistry in chondroitin sulfate (CS) epimers and investigate the mechanisms for product ion formation during EDD in CS glycoforms. This approach allows for the assignment of electronic excitation products formed by EID and detachment products to radical pathways in NETD, both of which occur simultaneously during EDD. The uronic acid stereochemistry in electron detachment spectra produces intensity differences when assigned glycosidic and cross-ring cleavages are compared. The variations in the intensities of the doubly deprotonated 0,2X3 and Y3 ions have been shown to be indicative of CS-A/DS composition during the CID of binary mixtures. These ions can provide insight into the uronic acid composition of binary mixtures in EDD, but the relative abundances, although reproducible, are low compared with those in a CID spectrum acquired on an ion trap. The application of principal component analysis (PCA) presents a multivariate approach to determining the uronic acid stereochemistry spectra of these GAGs by taking advantage of the reproducible peak distributions produced by electron detachment.

  17. Influence of Electron Molecule Resonant Vibrational Collisions over the Symmetric Mode and Direct Excitation-Dissociation Cross Sections of CO2 on the Electron Energy Distribution Function and Dissociation Mechanisms in Cold Pure CO2 Plasmas.

    Science.gov (United States)

    Pietanza, L D; Colonna, G; Laporta, V; Celiberto, R; D'Ammando, G; Laricchiuta, A; Capitelli, M

    2016-05-05

    A new set of electron-vibrational (e-V) processes linking the first 10 vibrational levels of the symmetric mode of CO2 is derived by using a decoupled vibrational model and inserted in the Boltzmann equation for the electron energy distribution function (eedf). The new eedf and dissociation rates are in satisfactory agreement with the corresponding ones obtained by using the e-V cross sections reported in the database of Hake and Phelps (H-P). Large differences are, on the contrary, found when the experimental dissociation cross sections of Cosby and Helm are inserted in the Boltzman equation. Comparison of the corresponding rates with those obtained by using the low-energy threshold energy, reported in the H-P database, shows differences up to orders of magnitude, which decrease with the increasing of the reduced electric field. In all cases, we show the importance of superelastic vibrational collisions in affecting eedf and dissociation rates either in the direct electron impact mechanism or in the pure vibrational mechanism.

  18. Dissociative electron attachment and electronic excitation in Fe(CO)5

    Czech Academy of Sciences Publication Activity Database

    Allan, M.; Lacko, M.; Papp, P.; Matejčík, Š.; Zlatar, M.; Fabrikant, I. I.; Kočišek, Jaroslav; Fedor, Juraj

    2018-01-01

    Roč. 20, č. 17 (2018), s. 11692-11701 ISSN 1463-9076 R&D Projects: GA ČR GA17-04844S Grant - others:COST(XE) CM1301 Institutional support: RVO:61388955 Keywords : electrons * FEBID * electronic excitation Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016

  19. Electron-hole pair effects in methane dissociative chemisorption on Ni(111)

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Xuan; Jiang, Bin, E-mail: bjiangch@ustc.edu.cn [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Juaristi, J. Iñaki [Centro de Física de Materiales CFM/MPC(CSIC-UPV/EHU), P. Manuel de Lardizabal 5, 20018 San Sebastián (Spain); Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas, Universidad del País Vasco (UPV/EHU), Apartado 1072, 20080 San Sebastián (Spain); Alducin, Maite [Centro de Física de Materiales CFM/MPC(CSIC-UPV/EHU), P. Manuel de Lardizabal 5, 20018 San Sebastián (Spain); Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastián (Spain); Guo, Hua [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2016-07-28

    The dissociative chemisorption of methane on metal surfaces has attracted much attention in recent years as a prototype of gas-surface reactions in understanding the mode specific and bond selective chemistry. In this work, we systematically investigate the influence of electron-hole pair excitations on the dissociative chemisorption of CH{sub 4}/CH{sub 3}D/CHD{sub 3} on Ni(111). The energy dissipation induced by surface electron-hole pair excitations is modeled as a friction force introduced in the generalized Langevin equation, in which the independent atomic friction coefficients are determined within the local-density friction approximation. Quasi-classical trajectory calculations for CH{sub 4}/CH{sub 3}D/CHD{sub 3} have been carried out on a recently developed twelve-dimensional potential energy surface. Comparing the dissociation probabilities obtained with and without friction, our results clearly indicate that the electron-hole pair effects are generally small, both on absolute reactivity of each vibrational state and on the mode specificity and bond selectivity. Given similar observations in both water and methane dissociation processes, we conclude that electron-hole pair excitations would not play an important role as long as the reaction is direct and the interaction time between the molecule and metal electrons is relatively short.

  20. Automated and high confidence protein phosphorylation site localization using complementary collision-activated dissociation and electron transfer dissociation tandem mass spectrometry

    DEFF Research Database (Denmark)

    Hansen, Thomas A; Sylvester, Marc; Jensen, Ole N

    2012-01-01

    -site localization and the number of assigned phospho-sites at a fixed false-localization rate. The average calculated Cscore from a large data set (>7000 phosphopeptide MS/MS spectra) was ∼32 compared to ∼23 and ∼17 for the Ascore using collision-activated dissociation (CAD) or electron transfer dissociation (ETD...... peptide fragmentation and the loss of labile phosphate groups complicate identification of the site of the phosphate motif. Here, we have implemented and evaluated a novel approach for phospho-site localization by the combined use of peptide tandem mass spectrometry data obtained using both collision......-activated dissociation and electron transfer dissociation, an approach termed the Cscore. The scoring algorithm used in the Cscore was adapted from the widely used Ascore method. The analytical benefit of integrating the product ion information of both ETD and CAD data are evident by increased confidence in phospho...

  1. Dipole-Guided Electron Capture Causes Abnormal Dissociations of Phosphorylated Pentapeptides

    DEFF Research Database (Denmark)

    Moss, Christopher L.; Chung, Thomas W.; Wyer, Jean

    2011-01-01

    energies and fluoranthene anion radicals in an ion trap resulted in the loss of a hydrogen atom, ammonia, and backbone cleavages forming complete series of sequence z ions. Elimination of phosphoric acid was negligible. In contrast, capture of lowenergy electrons by doubly charged ions in a Penning ion...... mapping of the potential energy surface provided structures for the precursor phosphopeptide dications. Electron attachment produces a multitude of low lying electronic states in charge-reduced ions that determine their reactivity in backbone dissociations and H- atom loss. The predominant loss of H atoms......Abstract Electron transfer and capture mass spectra of a series of doubly charged ions that were phosphorylated pentapeptides of a tryptic type (pS,A,A,A,R) showed conspicuous differences in dissociations of charge-reduced ions. Electron transfer from both gaseous cesium atoms at 100 keV kinetic...

  2. A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO

    International Nuclear Information System (INIS)

    Trevisan, Cynthia S.; Houfek, Karel; Zhang, Zhiyong; Orel, Ann E.; McCurdy, C. William; Rescigno, Thomas N.

    2005-01-01

    We present the results of an ab initio study of elastic scattering and vibrational excitation of NO by electron impact in the loW--energy (0-2 eV) region where the cross sections are dominated by resonance contributions. The 3Sigma-, 1Delta and 1Sigma+ NO- resonance lifetimes are taken from our earlier study [Phys. Rev. A 69, 062711 (2004)], but the resonance energies used here are obtained from new configuration-interaction studies. Here we employ a more elaborate nonlocal treatment of the nuclear dynamics, which is found to remedy the principal deficiencies of the local complex potential model we employed in our earlier study, and gives cross sections in better agreement with the most recent experiments. We also present cross sections for dissociative electron attachment to NO leading to groundstate products. The calculations show that, while the peak cross sections starting from NO in its ground vibrational state are very small, the cross sections are extremely sensitive to vibrational excitation of the target and should be readily observable for target NO molecules excited to v = 10 and above

  3. Electron beam induced deposition of silacyclohexane and dichlorosilacyclohexane: the role of dissociative ionization and dissociative electron attachment in the deposition process

    Directory of Open Access Journals (Sweden)

    Ragesh Kumar T P

    2017-11-01

    Full Text Available We present first experiments on electron beam induced deposition of silacyclohexane (SCH and dichlorosilacyclohexane (DCSCH under a focused high-energy electron beam (FEBID. We compare the deposition dynamics observed when growing pillars of high aspect ratio from these compounds and we compare the proximity effect observed for these compounds. The two precursors show similar behaviour with regards to fragmentation through dissociative ionization in the gas phase under single-collision conditions. However, while DCSCH shows appreciable cross sections with regards to dissociative electron attachment, SCH is inert with respect to this process. We discuss our deposition experiments in context of the efficiency of these different electron-induced fragmentation processes. With regards to the deposition dynamics, we observe a substantially faster growth from DCSCH and a higher saturation diameter when growing pillars with high aspect ratio. However, both compounds show similar behaviour with regards to the proximity effect. With regards to the composition of the deposits, we observe that the C/Si ratio is similar for both compounds and in both cases close to the initial molecular stoichiometry. The oxygen content in the DCSCH deposits is about double that of the SCH deposits. Only marginal chlorine is observed in the deposits of from DCSCH. We discuss these observations in context of potential approaches for Si deposition.

  4. Electron capture dissociation proceeds with a low degree of intramolecular migration of peptide amide hydrogens

    DEFF Research Database (Denmark)

    Rand, Kasper D; Adams, Christopher M; Zubarev, Roman A

    2008-01-01

    scrambling) that occurs during vibrational excitation of gas-phase ions. Unlike traditional collisional ion activation, electron capture dissociation (ECD) is not associated with substantial vibrational excitation. We investigated the extent of intramolecular backbone amide hydrogen (1H/2H) migration upon...... ECD using peptides with a unique selective deuterium incorporation. Our results show that only limited amide hydrogen migration occurs upon ECD, provided that vibrational excitation prior to the electron capture event is minimized. Peptide ions that are excessively vibrationally excited...

  5. Rate coefficients for low-energy electron dissociative attachment to molecular hydrogen

    International Nuclear Information System (INIS)

    Horacek, J.; Houfek, K.; Cizek, M.; Murakami, I.; Kato, T.

    2003-02-01

    Calculation of rate constants for dissociative electron attachment to molecular hydrogen is reported. The calculation is based on an improved nonlocal resonance model of Cizek, Horacek and Domcke which takes fully into account the nonlocality of the resonance dynamics and uses potentials with correct asymptotic forms. The rate constants are calculated for all quantum numbers v and J of the target molecules and for electron temperature in the range 0-30000 K. (author)

  6. ELECTRON ANGULAR DISTRIBUTIONS IN DISSOCIATIVE PHOTOIONIZATION OF THE HYDROGEN MOLECULE.

    Directory of Open Access Journals (Sweden)

    Jhon F. Pérez-Torres

    2009-06-01

    Full Text Available Se propone un método para calcular distribuciones angulares de electrones ionizados en la molécula de hidrógeno fija en el espacio sometida a pulsos láser intensos y ultracortos, basado en la solución desde primeros principios de la ecuación de Schrödinger dependiente del tiempo. Esta solución nos permite tener una visión temporal de la interferencias generadas en el canal de ionización disociativa (en el espectro de energía cinética de los protones debido a la presencia de la autoionización de estados doblemente excitados de la molécula de hidrógeno. Se muestra específicamente cómo la autoionización durante el proceso de fotoionización disociativa también puede inducir una asimetría en la distribución angular del electrón ionizado con respecto a la inversión nuclear, un efecto no intuitivo a pesar de estar tratando con un sistema homonuclear. 

  7. Negative ion formation in dissociative electron attachment to selected halogen derivatives of propane

    Science.gov (United States)

    Barszczewska, W.; Kocísek, J.; Skalný, J.; Matejcík, V.; Matejcík, S.

    2008-11-01

    Dissociative electron attachment (DEA) to halogenated derivatives of propane: 1-bromo-3-chloropropane, 2-bromo-1-chloropropane, 3-bromo-1,1,1-trichloropropane and 1,3-dibromo-1,1-difluoropropane was studied in the gas phase at ambient temperature using a high resolution crossed electron/molecule beams technique. The negative ions formed via DEA reaction were identified using mass spectrometric technique and the anion yields were measured in the electron energy range from 0 to 10 eV. The absolute partial cross sections for DEA to the molecules were estimated using the relative flow technique.

  8. Dissociative multiple ionization of diatomic molecules by extreme-ultraviolet free-electron-laser pulses

    DEFF Research Database (Denmark)

    Madsen, Lars Bojer; Leth, Henriette Astrup

    2011-01-01

    Nuclear dynamics in dissociative multiple ionization processes of diatomic molecules exposed to extreme-ultraviolet free-electron-laser pulses is studied theoretically using the Monte Carlo wave packet approach. By simulated detection of the emitted electrons, the model reduces a full propagation...... of the system to propagations of the nuclear wave packet in one specific electronic charge state at a time. Suggested ionization channels can be examined, and kinetic energy release spectra for the nuclei can be calculated and compared with experiments. Double ionization of O2 is studied as an example, and good...

  9. Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H2 on Ag(111)

    Science.gov (United States)

    Maurer, Reinhard J.; Jiang, Bin; Guo, Hua; Tully, John C.

    2017-06-01

    Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on the fly from density functional theory, we find strong mode dependence and a dominance of nonadiabatic energy loss along the bond stretch coordinate for scattering and dissociative chemisorption of H2 on the Ag(111) surface. Exemplary trajectories with varying initial conditions indicate that this mode specificity translates into modulated energy loss during a dissociative chemisorption event. Despite minor nonadiabatic energy loss of about 5%, the directionality of friction forces induces dynamical steering that affects individual reaction outcomes, specifically for low-incidence energies and vibrationally excited molecules. Mode-specific friction induces enhanced loss of rovibrational rather than translational energy and will be most visible in its effect on final energy distributions in molecular scattering experiments.

  10. Kinematic study of O--ion formation from dissociative electron attachment to SO2

    Science.gov (United States)

    Jana, Irina; Nandi, Dhananjay

    2018-04-01

    We report a complete kinematic study of O--ion formation due to dissociative electron attachment to SO2 using the velocity slice imaging technique in the incident electron energy range over the resonances. Two resonances are observed at 5.2 and 7.5 eV, respectively. From the kinetic energy distribution, the two resonances are observed to have the same threshold energy, pointing to the fact that the two processes, giving rise to the two resonant peaks, have the same dissociation limit. From the angular distribution results we identified the involvement of an A1 and a combination of A1+B2 temporary negative-ion state(s) for the first and second resonances, respectively.

  11. A review of electron-capture and electron-transfer dissociation tandem mass spectrometry in polymer chemistry

    International Nuclear Information System (INIS)

    Hart-Smith, Gene

    2014-01-01

    Graphical abstract: -- Highlights: •ECD and ETD can produce unique and diagnostically useful polymer ion fragmentation data. •The operating principles of ECD and ETD are discussed in relation to other dissociation techniques. •Key characteristics of ECD and ETD spectra, as observed from biological analytes, are discussed. •ECD and ETD analyses are compared to CID analyses for different classes of synthetic polymer. -- Abstract: Mass spectrometry (MS)-based studies of synthetic polymers often characterise detected polymer components using mass data alone. However when mass-based characterisations are ambiguous, tandem MS (MS/MS) offers a means by which additional analytical information may be collected. This review provides a synopsis of two particularly promising methods of dissociating polymer ions during MS/MS: electron-capture and electron-transfer dissociation (ECD and ETD, respectively). The article opens with a summary of the basic characteristics and operating principles of ECD and ETD, and relates these techniques to other methods of dissociating gas-phase ions, such as collision-induced dissociation (CID). Insights into ECD- and ETD-based MS/MS, gained from studies into proteins and peptides, are then discussed in relation to polymer chemistry. Finally, ECD- and ETD-based studies into various classes of polymer are summarised; for each polymer class, ECD- and ETD-derived data are compared to CID-derived data. These discussions identify ECD and ETD as powerful means by which unique and diagnostically useful polymer ion fragmentation data may be generated, and techniques worthy of increased utilisation by the polymer chemistry community

  12. Communication: Methane dissociation on Ni(111) surface: Importance of azimuth and surface impact site

    International Nuclear Information System (INIS)

    Shen, Xiangjian; Zhang, Zhaojun; Zhang, Dong H.

    2016-01-01

    Understanding the role of reactant ro-vibrational degrees of freedom (DOFs) in reaction dynamics of polyatomic molecular dissociation on metal surfaces is of great importance to explore the complex chemical reaction mechanism. Here, we present an expensive quantum dynamics study of the dissociative chemisorption of CH 4 on a rigid Ni(111) surface by developing an accurate nine-dimensional quantum dynamical model including the DOF of azimuth. Based on a highly accurate fifteen-dimensional potential energy surface built from first principles, our simulations elucidate that the dissociation probability of CH 4 has the strong dependence on azimuth and surface impact site. Some improvements are suggested to obtain the accurate dissociation probability from quantum dynamics simulations.

  13. Low-energy electron-induced dissociation in condensed-phase L-cysteine II: a comparative study on anion desorption from chemisorbed and physisorbed films

    International Nuclear Information System (INIS)

    Alizadeh, E.; Rowntree, P.A.; Massey, S.; Sanche, L.

    2016-01-01

    In recent years it has become apparent that dissociative attachment of low energy electrons (DEA) is important for the description of radiation damage to biologically relevant molecules and living cells. Due to its multifunctional structure, cysteine is becoming an ideal model molecule for investigating the complex interactions of proteins with metallic surfaces such as gold nanoparticles. We report herein the results of low-energy electron induced degradation of L-cysteine films, chemisorbed on a gold substrate via the thiol group or physisorbed into a clean gold surface. The data were recorded under ultra-high vacuum conditions at room temperature. Anion yields desorbed from these films by the impact of 0.5 to 19 eV electrons provide clear evidence of the efficient decomposition of this amino acid via dissociative electron attachment (i.e., from dissociation of intermediate transient anions located between 5 and 14 eV). The peaks in the desorbed-anion yield functions, associated with DEA, are superimposed on a continuously rising signal attributed to dipolar dissociation. Similar to the results previously observed from physisorbed films, light anionic species, with masses lower than 35 amu, have been detected. In addition, we measured for first time fragments at 14 amu (CH_2"-) and 15 amu (CH_3"-) desorbing from physisorbed films, as well as heavier fragments of mass 45 and 46 amu desorbing from chemisorbed films

  14. Global proteomic profiling of phosphopeptides using electron transfer dissociation tandem mass spectrometry

    DEFF Research Database (Denmark)

    Molina, Henrik; Horn, David M; Tang, Ning

    2007-01-01

    Electron transfer dissociation (ETD) is a recently introduced mass spectrometric technique that provides a more comprehensive coverage of peptide sequences and posttranslational modifications. Here, we evaluated the use of ETD for a global phosphoproteome analysis. In all, we identified a total...... of 1,435 phosphorylation sites from human embryonic kidney 293T cells, of which 1,141 ( approximately 80%) were not previously described. A detailed comparison of ETD and collision-induced dissociation (CID) modes showed that ETD identified 60% more phosphopeptides than CID, with an average of 40% more...... fragment ions that facilitated localization of phosphorylation sites. Although our data indicate that ETD is superior to CID for phosphorylation analysis, the two methods can be effectively combined in alternating ETD and CID modes for a more comprehensive analysis. Combining ETD and CID, from this single...

  15. Characterization of Isomeric Glycans by Reversed Phase Liquid Chromatography-Electronic Excitation Dissociation Tandem Mass Spectrometry

    Science.gov (United States)

    Tang, Yang; Wei, Juan; Costello, Catherine E.; Lin, Cheng

    2018-04-01

    The occurrence of numerous structural isomers in glycans from biological sources presents a severe challenge for structural glycomics. The subtle differences among isomeric structures demand analytical methods that can provide structural details while working efficiently with on-line glycan separation methods. Although liquid chromatography-tandem mass spectrometry (LC-MS/MS) is a powerful tool for mixture analysis, the commonly utilized collision-induced dissociation (CID) method often does not generate a sufficient number of fragments at the MS2 level for comprehensive structural characterization. Here, we studied the electronic excitation dissociation (EED) behaviors of metal-adducted, permethylated glycans, and identified key spectral features that could facilitate both topology and linkage determinations. We developed an EED-based, nanoscale, reversed phase (RP)LC-MS/MS platform, and demonstrated its ability to achieve complete structural elucidation of up to five structural isomers in a single LC-MS/MS analysis. [Figure not available: see fulltext.

  16. Contrast between the mechanisms for dissociative electron attachment to CH3SCN and CH3NCS

    Science.gov (United States)

    Miller, Thomas M.; Viggiano, Albert A.; Shuman, Nicholas S.

    2018-05-01

    The kinetics of thermal electron attachment to methyl thiocyanate (CH3SCN), methyl isothiocyanate (CH3NCS), and ethyl thiocyanate (C2H5SCN) were measured using flowing afterglow-Langmuir probe apparatuses at temperatures between 300 and 1000 K. CH3SCN and C2H5SCN undergo inefficient dissociative attachment to yield primarily SCN- at 300 K (k = 2 × 10-10 cm3 s-1), with increasing efficiency as temperature increases. The increase is well described by activation energies of 0.17 eV (CH3SCN) and 0.14 eV (C2H5SCN). CN- product is formed at product but at a rate at 300 K that is below our detection threshold (k differentiating the two mechanisms. The kinetic modeling reproduces the CH3NCS data only if dissociation through the transient anion is considered.

  17. Electron Impact Excitation-Ionization of Molecules

    Science.gov (United States)

    Ali, Esam Abobakr A.

    In the last few decades, the study of atomic collisions by electron-impact has made significant advances. The most difficult case to study is electron impact ionization of molecules for which many approximations have to be made and the validity of these approximations can only be checked by comparing with experiment. In this thesis, I have examined the Molecular three-body distorted wave (M3DW) or Molecular four-body distorted wave (M4DW) approximations for electron-impact ionization. These models use a fully quantum mechanical approach where all particles are treated quantum mechanically and the post collision interaction (PCI) is treated to all orders of perturbation. These electron impact ionization collisions play central roles in the physics and chemistry of upper atmosphere, biofuel, the operation of discharges and lasers, radiation induced damage in biological material like damage to DNA by secondary electrons, and plasma etching processes. For the M3DW model, I will present results for electron impact single ionization of small molecules such as Water, Ethane, and Carbon Dioxide and the much larger molecules Tetrahydrofuran, phenol, furfural, 1-4 Benzoquinone. I will also present results for the four-body problem in which there are two target electrons involved in the collision. M4DW results will be presented for dissociative excitation-ionization of orientated D2. I will show that M4DW calculations using a variational wave function for the ground state that included s- and p- orbital states give better agreement to the experimental measurements than a ground state approximated as a product of two 1s-type Dyson orbitals.

  18. Strong-Field Modulated Diffraction Effects in the Correlated Electron-Nuclear Motion in Dissociating H2+

    International Nuclear Information System (INIS)

    He Feng; Becker, Andreas; Thumm, Uwe

    2008-01-01

    We show that the electronic dynamics in a molecule driven by a strong field is complex and potentially even counterintuitive. As a prototype example, we simulate the interaction of a dissociating H 2 + molecule with an intense infrared laser pulse. Depending on the laser intensity, the direction of the electron's motion between the two nuclei is found to follow or oppose the classical laser-electric force. We explain the sensitive dependence of the correlated electronic-nuclear motion in terms of the diffracting electronic momentum distribution of the dissociating two-center system. The distribution is dynamically modulated by the nuclear motion and periodically shifted in the oscillating infrared electric field

  19. Probing Protein Structure and Folding in the Gas Phase by Electron Capture Dissociation

    Science.gov (United States)

    Schennach, Moritz; Breuker, Kathrin

    2015-07-01

    The established methods for the study of atom-detailed protein structure in the condensed phases, X-ray crystallography and nuclear magnetic resonance spectroscopy, have recently been complemented by new techniques by which nearly or fully desolvated protein structures are probed in gas-phase experiments. Electron capture dissociation (ECD) is unique among these as it provides residue-specific, although indirect, structural information. In this Critical Insight article, we discuss the development of ECD for the structural probing of gaseous protein ions, its potential, and limitations.

  20. Dissociative chemisorption of N2 on Rhenium: Dynamics at high impact energies

    DEFF Research Database (Denmark)

    Henriksen, Niels Engholm; Billing, Gert D.; Hansen, Flemming Yssing

    1990-01-01

    forcing model. It is found that the energy transfer from the molecule to the phonons of the crystal is very significant. The smaller than unity dissociative sticking probability found experimentally even at the highest impact energies well above the barrier energy can be accounted for by the Landau...

  1. Monte-Carlo simulations of geminate electron-hole pair dissociation in a molecular heterojunction: a two-step dissociation mechanism

    International Nuclear Information System (INIS)

    Offermans, Ton; Meskers, Stefan C.J.; Janssen, Rene A.J.

    2005-01-01

    The Monte-Carlo simulations are used to investigate the dissociation of a Coulomb correlated charge pair at an idealized interface between an electron accepting and an electron donating molecular material. In the simulations the materials are represented by cubic lattices of sites, with site the energies spread according to Gaussian distributions. The influence of temperature, applied external fields, and the width of the Gaussian densities of states distribution for both the electron and the hole transporting material are investigated. The results show that the dissociation of geminate charge pairs is assisted by disorder and the results can be understood in terms of a two-step model. In the first step, the slow carrier in the most disordered material jumps away from the interface. In the following, second step, the reduced Coulombic attraction allows the faster carrier in the less disordered material to escape from the interface by thermally activated hopping. When the rate for geminate recombination at the interface is very low ( -1 ) the simulations predict a high yield for carrier collection, as observed experimentally. Comparison of the simulated and experimentally observed temperature dependence of the collection efficiency indicates that at low temperature dissociation of the geminate charge pairs may be one of the factors limiting the device performance

  2. Dissociative electron attachment to vibrationally excited H2 molecules involving the 2Σg+ resonant Rydberg electronic state

    International Nuclear Information System (INIS)

    Celiberto, R.; Janev, R.K.; Wadehra, J.M.; Tennyson, J.

    2012-01-01

    Graphical abstract: Dissociative electron attachment cross sections as a function of the incident electron energy and for the initial vibration levels v i = 0–5, 10 of the H 2 molecule. Highlights: ► We calculated electron–hydrogen dissociative attachment cross sections and rates coefficients. ► Collision processes occurring through a resonant Rydberg state are considered. ► Cross sections and rates were obtained for vibrationally excited hydrogen molecules. ► The cross sections exhibit pronounced oscillatory structures. ► A comparison with the process involving the electron–hydrogen resonant ground state is discussed. - Abstract: Dissociative electron attachment cross sections (DEA) on vibrationally excited H 2 molecule taking place via the 2 Σ g + Rydberg-excited resonant state are studied using the local complex potential (LCP) model for resonant collisions. The cross sections are calculated for all initial vibrational levels (v i = 0–14) of the neutral molecule. In contrast to the previously noted dramatic increase in the DEA cross sections with increasing v i , when the process proceeds via the X 2 Σ u + shape resonance of H 2 , for the 2 Σ g + Rydberg resonance the cross sections increase only gradually up to v i = 3 and then decrease. Moreover, the cross sections for v i ⩾ 6 exhibit pronounced oscillatory structures. A discussion of the origin of the observed behavior of calculated cross sections is given. The DEA rate coefficients for all v i levels are also calculated in the 0.5–1000 eV temperature range.

  3. Electron-transport, ionization, attachment, and dissociation coefficients in SF6 and its mixtures

    International Nuclear Information System (INIS)

    Phelps, A.V.; Van Brunt, R.J.

    1988-01-01

    An improved set of electron-collision cross sections is derived for SF 6 and used to calculate transport, ionization, attachment, and dissociation coefficients for pure SF 6 and mixtures of SF 6 with N 2 , O 2 , and Ne. The SF 6 cross sections differ from previously published sets primarily at very low and high electron energies. At energies below 0.03 eV the attachment cross section is adjusted to fit recent electron swarm experiments, while the elastic momentum transfer cross section is increased to the theoretical limit. At high energies an allowance is made for the excitation of highly excited levels as observed in electron beam experiments. The cross-section sets used for the admixed gases have previously been published. Electron kinetic energy distributions computed from numerical solutions of the electron-transport (Boltzmann) equation using the two-term, spherical harmonic expansion approximation were used to obtain electron-transport and reaction coefficients as functions of E/N and the fractional concentration of SF 6 . Here E is the electric field strength and N is the gas number density. Attachment rate data for low concentrations of SF 6 in N 2 are used to test the attachment cross sections. Particular attention is given to the calculation of transport and reaction coefficients at the critical E/N = (E/N)/sub c/ at which the ionization and attachment rates are equal

  4. Cross-sections for dissociative excitation of lead atom in collisions of slow electrons with PbI2 molecules

    International Nuclear Information System (INIS)

    Smirnov, Yu.M.

    2006-01-01

    The dissociative excitation of the lead atom in e-PbI 2 collisions has been studied experimentally. 27 excitation cross-sections are measured at an exciting-electron energy of 100 eV. Nine optical excitation functions are recorded at the electron energy varying in the 0-100 eV range. The most possible reaction channels at low electron energies along with the relation of the dissociative-excitation cross-sections of the lead atom both in e-PbI 2 and e-PbCl 2 collisions are discussed. (authors)

  5. Relationship between the Bond dissociation energies and impact sensitivities of some nitro-explosives

    Energy Technology Data Exchange (ETDEWEB)

    Song, Xiao-Shu [School of Physics and Chemistry, Guizhou Normal University, Guiyang (China); Institute of Atomic and Molecular Physics, Sichuan University, Chengdu (China); Cheng, Xin-Lu; Yang, Xiang-Dong [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu (China); He, Bi [Institute of Chemical Materials, CAEP, Mianyang (China)

    2006-08-15

    The bond dissociation energy (BDE) for removal of the NO{sub 2} group for eleven CHNO nitro-containing explosive molecules is studied to find its correlation with impact sensitivity. The BDE for removal of the NO{sub 2} group in nitroaromatic molecules with nitro alkyl, and esters with nitro alkyl, is calculated using the B3LYP method of Density Functional Theory with the 6-31G* basis set. The relationship between the impact sensitivities and the weakest C-NO{sub 2} bond dissociation energy values is examined. The results indicate a nearly linear correlation between the impact sensitivity and the ratio of the BDE value to the total molecular energy. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  6. Impact of dissociation and interpersonal functioning on inpatient treatment for early sexually abused adults

    Directory of Open Access Journals (Sweden)

    Ellen K. K. Jepsen

    2013-12-01

    Full Text Available Background: Little is known about the possible predictors of treatment outcome in early chronically sexually abused adults. The current study aimed to investigate what impact initial levels of dissociation and pre-treatment negative change in interpersonal functioning have on treatment response after 3 months of first-phase trauma inpatient treatment as well as after a period of 1 year the patients returned to their usual lives. Methods: The sample comprised 48 inpatients with childhood sexual abuse histories and mixed trauma-related disorders who were examined at discharge and prospectively followed up for a period of 1 year under naturalistic conditions. Outcome variables were general psychiatric symptoms and interpersonal problems as measured with the Symptom Check List-Revised (SCL-R and the Inventory of Interpersonal Problems (IIP Circumplex. Results: The central findings were that pathological dissociation and deterioration in interpersonal functioning prior to admittance predicted general psychiatric symptom levels and interpersonal problems at the end of treatment and at 1-year follow-up. Pathological dissociation, involving memory and identity problems, alone predicted negative outcome at the end of treatment. The findings at 1-year follow-up indicate that it is not pathological dissociation in isolation that affects outcomes, but rather the interaction between dissociation and change in interpersonal functioning prior to treatment. Conclusion: These findings indicate the need of addressing dissociation and interpersonal problems in treatment planning and favor an integrated treatment approach for complex trauma patients. Future research should investigate whether and how this leads to better outcome, including long-term maintenance of gains after the end of treatment.

  7. Photo-electron spectroscopy using synchrotron radiation of molecular radicals and fragments produced by laser photo-dissociation

    International Nuclear Information System (INIS)

    Nahon, Laurent

    1991-01-01

    This research thesis reports the combined use of a laser and of a synchrotron radiation in order to respectively photo-dissociate a molecule and to photo-ionize fragments which are analysed by photo-electron spectroscopy. This association allows, on the one hand, radical photo-ionization to be studied, and, on the other hand, polyatomic molecule photo-dissociation to be studied. The author studied the photo-excitation and/or photo-ionization in layer 4d (resp. 3d) of atomic iodine (resp. bromine) produced almost complete laser photo-dissociation of I_2 (resp. Br_2). He discuses the processes of relaxation of transitions from valence 4d to 5p (resp. 3d to 4p) which occur either by direct self-ionization or by resonant Auger effect, and reports the study of photo-dissociation of s-tetrazine (C_2N_4H_2) [fr

  8. Calculation on spectrum of direct DNA damage induced by low-energy electrons including dissociative electron attachment.

    Science.gov (United States)

    Liu, Wei; Tan, Zhenyu; Zhang, Liming; Champion, Christophe

    2017-03-01

    In this work, direct DNA damage induced by low-energy electrons (sub-keV) is simulated using a Monte Carlo method. The characteristics of the present simulation are to consider the new mechanism of DNA damage due to dissociative electron attachment (DEA) and to allow determining damage to specific bases (i.e., adenine, thymine, guanine, or cytosine). The electron track structure in liquid water is generated, based on the dielectric response model for describing electron inelastic scattering and on a free-parameter theoretical model and the NIST database for calculating electron elastic scattering. Ionization cross sections of DNA bases are used to generate base radicals, and available DEA cross sections of DNA components are applied for determining DNA-strand breaks and base damage induced by sub-ionization electrons. The electron elastic scattering from DNA components is simulated using cross sections from different theoretical calculations. The resulting yields of various strand breaks and base damage in cellular environment are given. Especially, the contributions of sub-ionization electrons to various strand breaks and base damage are quantitatively presented, and the correlation between complex clustered DNA damage and the corresponding damaged bases is explored. This work shows that the contribution of sub-ionization electrons to strand breaks is substantial, up to about 40-70%, and this contribution is mainly focused on single-strand break. In addition, the base damage induced by sub-ionization electrons contributes to about 20-40% of the total base damage, and there is an evident correlation between single-strand break and damaged base pair A-T.

  9. Electron impact ionization of the gas-phase sorbitol

    Science.gov (United States)

    Chernyshova, Irina; Markush, Pavlo; Zavilopulo, Anatoly; Shpenik, Otto

    2015-03-01

    Ionization and dissociative ionization of the sorbitol molecule by electron impact have been studied using two different experimental methods. In the mass range of m/ z = 10-190, the mass spectra of sorbitol were recorded at the ionizing electron energies of 70 and 30 eV. The ion yield curves for the fragment ions have been analyzed and the appearance energies of these ions have been determined. The relative total ionization cross section of the sorbitol molecule was measured using monoenergetic electron beam. Possible fragmentation pathways for the sorbitol molecule were proposed.

  10. A spherical electron cloud hopping model for studying product branching ratios of dissociative recombination.

    Science.gov (United States)

    Yu, Hua-Gen

    2008-05-21

    A spherical electron cloud hopping (SECH) model is proposed to study the product branching ratios of dissociative recombination (DR) of polyatomic systems. In this model, the fast electron-captured process is treated as an instantaneous hopping of a cloud of uniform spherical fractional point charges onto a target M+q ion (or molecule). The sum of point charges (-1) simulates the incident electron. The sphere radius is determined by a critical distance (Rc eM) between the incoming electron (e-) and the target, at which the potential energy of the e(-)-M+q system is equal to that of the electron-captured molecule M+q(-1) in a symmetry-allowed electronic state with the same structure as M(+q). During the hopping procedure, the excess energies of electron association reaction are dispersed in the kinetic energies of M+q(-1) atoms to conserve total energy. The kinetic energies are adjusted by linearly adding atomic momenta in the direction of driving forces induced by the scattering electron. The nuclear dynamics of the resultant M+q(-1) molecule are studied by using a direct ab initio dynamics method on the adiabatic potential energy surface of M+q(-1), or together with extra adiabatic surface(s) of M+q(-1). For the latter case, the "fewest switches" surface hopping algorithm of Tully was adapted to deal with the nonadiabaticity in trajectory propagations. The SECH model has been applied to study the DR of both CH+ and H3O+(H2O)2. The theoretical results are consistent with the experiment. It was found that water molecules play an important role in determining the product branching ratios of the molecular cluster ion.

  11. Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C 60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry

    KAUST Repository

    Yi, Yuanping; Coropceanu, Veaceslav; Brédas, Jean-Luc

    2009-01-01

    The exciton-dissociation and charge-recombination processes in organic solar cells based on pentacene/C60 heterojunctions are investigated by means of quantum-mechanical calculations. The electronic couplings and the rates of exciton dissociation

  12. Low-energy electron-induced dissociation in condensed-phase L-cysteine II: a comparative study on anion desorption from chemisorbed and physisorbed films

    Science.gov (United States)

    Alizadeh, Elahe; Massey, Sylvain; Sanche, Léon; Rowntree, Paul A.

    2016-04-01

    Due to its multifunctional structure, cysteine is becoming an ideal model molecule for investigating the complex interactions of proteins with metallic surfaces such as gold nanoparticles. We report herein the results of low-energy electron induced degradation of L-cysteine films, chemisorbed on a gold substrate via the thiol group or physisorbed into a clean gold surface. The data were recorded under ultra-high vacuum conditions at room temperature. Anion yields desorbed from these films by the impact of 0.5 to 19 eV electrons provide clear evidence of the efficient decomposition of this amino acid via dissociative electron attachment (i.e., from dissociation of intermediate transient anions located between 5 and 14 eV). The peaks in the desorbed-anion yield functions, associated with DEA, are superimposed on a continuously rising signal attributed to dipolar dissociation. Similar to the results previously observed from physisorbed films, light anionic species, with masses lower than 35 amu, have been detected. In addition, we measured for first time fragments at 14 amu (CH2-) and 15 amu (CH3-) desorbing from physisorbed films, as well as heavier fragments of mass 45 and 46 amu desorbing from chemisorbed films. Contribution to the Topical Issue "Low-Energy Interactions related to Atmospheric and Extreme Conditions", edited by S. Ptasinska, M. Smialek-Telega, A. Milosavljevic, B. Sivaraman.

  13. The assignment of dissociative electron attachment bands in compounds containing hydroxyl and amino groups

    International Nuclear Information System (INIS)

    Skalicky, Tomas; Allan, Michael

    2004-01-01

    Dissociative electron attachment (DEA) spectra were recorded for methanol, phenol, diethylamine, tetramethylhydrazine, piperazine, pyrrole and N,N-dimethylaniline. Comparison with He I photoelectron spectra permitted the assignment of virtually all DEA bands in the saturated compounds to core excited Feshbach resonances with double occupation of Rydberg-like orbitals and various Koopmans' states of the positive ion as a core. These resonances shift to lower energies with alkyl substitution, in contrast to the shape resonances, and are found at surprisingly low energies in the amines. The DEA spectra in the unsaturated compounds show no or only weak evidence for the Rydberg-type Feshbach resonances. It is proposed that DEA in saturated polyatomic molecules containing hydroxyl and amino groups is in general dominated by this type of resonance

  14. Ca-C backbone fragmentation dominates in electron detachment dissociation of gas-phase polypeptide polyanions

    DEFF Research Database (Denmark)

    Kjeldsen, Frank; Silivra, Oleg A; Ivonin, Igor A

    2005-01-01

    the dissociation of oxidized radical anions [M-nH]((n-1)-*. We demonstrate that C(alpha)-C cleavages, which are otherwise rarely observed in tandem mass spectrometry, can account for most of the backbone fragmentation, with even-electron x fragments dominating over radical a* ions. Ab initio calculations at the B3...... LYP level of theory with the 6-311+G(2 p,2 d)//6-31+G(d,p) basis set suggested a unidirectional mechanism for EDD (cleavage always N-terminal to the radical site), with a*, x formation being favored over a, x* fragmentation by 74.2 kJ mol(-1). Thus, backbone C(alpha)-C bonds N-terminal to proline...

  15. Temperature dependence of the cross section for the fragmentation of thymine via dissociative electron attachment

    Energy Technology Data Exchange (ETDEWEB)

    Kopyra, Janina [Faculty of Science, Siedlce University, 3 Maja 54, 08-110 Siedlce (Poland); Abdoul-Carime, Hassan, E-mail: hcarime@ipnl.in2p3.fr [Université de Lyon, Université Claude Bernard Lyon1, Institut de Physique Nucléaire de Lyon, CNRS/IN2P3 UMR 5822, 43 Bd du 11 novembre 1918, 69622 Villeurbanne Cedex (France)

    2015-05-07

    Providing experimental values for absolute Dissociative Electron Attachment (DEA) cross sections for nucleobases at realistic biological conditions is a considerable challenge. In this work, we provide the temperature dependence of the cross section, σ, of the dehydrogenated thymine anion (T − H){sup −} produced via DEA. Within the 393-443 K temperature range, it is observed that σ varies by one order of magnitude. By extrapolating to a temperature of 313 K, the relative DEA cross section for the production of the dehydrogenated thymine anion at an incident energy of 1 eV decreases by 2 orders of magnitude and the absolute value reaches approximately 6 × 10{sup −19} cm{sup 2}. These quantitative measurements provide a benchmark for theoretical prediction and also a contribution to a more accurate description of the effects of ionizing radiation on molecular medium.

  16. Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations

    Science.gov (United States)

    Gulvi, Nitin R.; Patel, Priyanka; Badani, Purav M.

    2018-04-01

    Pathway for dissociation of multihalogenated alkyls is observed to be competitive between molecular and atomic elimination products. Factors such as molecular structure, temperature and pressure are known to influence the same. Hence present work is focussed to explore mechanism and kinetics of atomic (Br) and molecular (HBr and Br2) elimination upon pyrolysis of 1,1- and 1,2-ethyl dibromide (EDB). For this purpose, electronic structure calculations were performed at DFT and CCSD(T) level of theory. In addition to concerted mechanism, an alternate energetically efficient isomerisation pathway has been exploited for molecular elimination. Energy calculations are further complimented by detailed kinetic investigation, over wide range of temperature and pressure, using suitable models like Canonical Transition State Theory, Statistical Adiabatic Channel Model and Troe's formalism. Our calculations suggest high branching ratio for dehydrohalogentation reaction, from both isomers of EDB. Fall off curve depicts good agreement between theoretically estimated and experimentally reported values.

  17. Gene-specific characterization of human histone H2B by electron capture dissociation.

    Science.gov (United States)

    Siuti, Nertila; Roth, Michael J; Mizzen, Craig A; Kelleher, Neil L; Pesavento, James J

    2006-02-01

    The basis set of protein forms expressed by human cells from the H2B gene family was determined by Top Down Mass Spectrometry. Using Electron Capture Dissociation for MS/MS of H2B isoforms, direct evidence for the expression of unmodified H2B.Q, H2B.A, H2B.K/T, H2B.J, H2B.E, H2B.B, H2B.F, and monoacetylated H2B.A was obtained from asynchronous HeLa cells. H2B.A was the most abundant form, with the overall expression profile not changing significantly in cells arrested in mitosis by colchicine or during mid-S, mid-G2, G2/M, and mid-G1 phases of the cell cycle. Modest hyperacetylation of H2B family members was observed after sodium butyrate treatment.

  18. Impact of dissociation on treatment of depressive and anxiety spectrum disorders with and without personality disorders.

    Science.gov (United States)

    Prasko, Jan; Grambal, Ales; Kasalova, Petra; Kamardova, Dana; Ociskova, Marie; Holubova, Michaela; Vrbova, Kristyna; Sigmundova, Zuzana; Latalova, Klara; Slepecky, Milos; Zatkova, Marta

    2016-01-01

    The central goal of the study was to analyze the impact of dissociation on the treatment effectiveness in patients with anxiety/neurotic spectrum and depressive disorders with or without comorbid personality disorders. The research sample consisted of inpatients who were hospitalized in the psychiatric department and met the ICD-10 criteria for diagnosis of depressive disorder, panic disorder, generalized anxiety disorder, mixed anxiety-depressive disorder, agoraphobia, social phobia, obsessive compulsive disorder, posttraumatic stress disorder, adjustment disorders, dissociative/conversion disorders, somatoform disorder, or other anxiety/neurotic spectrum disorder. The participants completed these measures at the start and end of the therapeutic program - Beck Depression Inventory, Beck Anxiety Inventory, a subjective version of Clinical Global Impression-Severity, Sheehan Patient-Related Anxiety Scale, and Dissociative Experience Scale. A total of 840 patients with anxiety or depressive spectrum disorders, who were resistant to pharmacological treatment on an outpatient basis and were referred for hospitalization for the 6-week complex therapeutic program, were enrolled in this study. Of them, 606 were statistically analyzed. Data from the remaining 234 (27.86%) patients were not used because of various reasons (103 prematurely finished the program, 131 did not fill in most of the questionnaires). The patients' mean ratings on all measurements were significantly reduced during the treatment. Also, 67.5% reached at least minimal improvement (42.4% showed moderate and more improvement, 35.3% of the patients reached remission). The patients without comorbid personality disorder improved more significantly in the reduction of depressive symptoms than those with comorbid personality disorder. However, there were no significant differences in change in anxiety levels and severity of the mental issues between the patients with and without personality disorders. Higher

  19. Electron transfer dissociation of synthetic and natural peptides containing lanthionine/methyllanthionine bridges.

    Science.gov (United States)

    Dolle, Ashwini B; Jagadeesh, Narasimhappagari; Bhaumik, Suman; Prakash, Sunita; Biswal, Himansu S; Gowd, Konkallu Hanumae

    2018-06-15

    The modes of cleavage of lanthionine/methyllanthionine bridges under electron transfer dissociation (ETD) were investigated using synthetic and natural lantipeptides. Knowledge of the mass spectrometric fragmentation of lanthionine/methyllanthionine bridges may assist in the development of analytical methods for the rapid discovery of new lantibiotics. The present study strengthens the advantage of ETD in the characterization of posttranslational modifications of peptides and proteins. Synthetic and natural lantipeptides were obtained by desulfurization of peptide disulfides and cyanogen bromide digestion of the lantibiotic nisin, respectively. These peptides were subjected to electrospray ionization collision-induced dissociation tandem mass spectrometry (CID-MS/MS) and ETD-MS/MS using an HCT ultra ETDII ion trap mass spectrometer. MS 3 CID was performed on the desired product ions to prove cleavage of the lanthionine/methyllanthionine bridge during ETD-MS/MS. ETD has advantages over CID in the cleavage of the side chain of lanthionine/methyllanthionine bridges. The cleavage of the N-Cα backbone peptide bond followed by C-terminal side chain of the lanthionine bridge results in formation of c •+ and z + ions. Cleavage at the preceding peptide bond to the C-terminal side chain of lanthionine/methyllanthionine bridges yields specific fragments with the cysteine/methylcysteine thiyl radical and dehydroalanine. ETD successfully cleaves the lanthionine/methyllanthionine bridges of synthetic and natural lantipeptides. Diagnostic fragment ions of ETD cleavage of lanthionine/methyllanthionine bridges are the N-terminal cysteine/methylcysteine thiyl radical and C-terminal dehydroalanine. Detection of the cysteine/methylcysteine thiyl radical and dehydroalanine in combined ETD-CID-MS may be used for the rapid identification of lantipeptide natural products. Copyright © 2018 John Wiley & Sons, Ltd.

  20. Dissociative electron attachment negative ion mass spectrometry: a chlorine-specific detector for gas chromatography

    Science.gov (United States)

    Curtis, Jonathan M.; Boyd, Robert K.

    1997-11-01

    This work describes the application of negative ion chemical ionization, optimized for dissociative electron attachment (DEA), to location of unknown trace chlorinated compounds in complex gas chromatograms by selected ion recording (SIR) of m / z 35 and 37. The DEA-SIR technique is compared with other GC detectors, including the electron capture detector, electrolytic conductivity detector, the atomic emission detector and the chemical reaction interface mass spectrometry method, with respect to selectivity for chlorine, sensitivity, linear dynamic range, and general robustness and ease of use. When applied to quantitative analysis of target analytes such as polychlorobiphenyls, the DEA-SIR method has potential problems arising from the possibility of suppression effects due to abundant co-eluting components, and possible alleviating measures are discussed. In addition to these practical investigations, literature information on the fundamental physical and chemical phenomena underlying the DEA process is summarized in order to guide future work on extension to other compound types and on general improvements to the technique.

  1. Electron streaking and dissociation in laser-assisted photoionization of molecular hydrogen

    International Nuclear Information System (INIS)

    Palacios, Alicia; González-Castrillo, Alberto; Martín, Fernando

    2014-01-01

    We report ab initio calculations on laser-assisted photoionization of the hydrogen molecule in the energy region where autoionization from doubly excited states is expected to occur. We use a UV-pump/IR-probe scheme in which an isolated attosecond UV pulse and a 750 nm IR pulse are combined. The IR pulse has a relatively low intensity (10 12 W cm −2 ), which allows us to perform a perturbative analysis of the calculated ionization probabilities differential in either electron or nuclear energy or both. We show that, for dissociative ionization, the electron energy distributions as a function of time delay exhibit unusual streaking patterns that are due to the presence of autoionizing states. These patterns significantly differ from the standard ones observed in direct single ionization of atoms and molecules. We also show that, by using such a pump–probe scheme, one can suppress autoionization from doubly excited states for time delays between 0 and 4 fs. (paper)

  2. Increasing the productivity of glycopeptides analysis by using higher-energy collision dissociation-accurate mass-product-dependent electron transfer dissociation.

    Science.gov (United States)

    Saba, Julian; Dutta, Sucharita; Hemenway, Eric; Viner, Rosa

    2012-01-01

    Currently, glycans are attracting attention from the scientific community as potential biomarkers or as posttranslational modifications (PTMs) of therapeutic proteins. However, structural characterization of glycoproteins and glycopeptides remains analytically challenging. Here, we report on the implementation of a novel acquisition strategy termed higher-energy collision dissociation-accurate mass-product-dependent electron transfer dissociation (HCD-PD-ETD) on a hybrid linear ion trap-orbitrap mass spectrometer. This acquisition strategy uses the complementary fragmentations of ETD and HCD for glycopeptides analysis in an intelligent fashion. Furthermore, the approach minimizes user input for optimizing instrumental parameters and enables straightforward detection of glycopeptides. ETD spectra are only acquired when glycan oxonium ions from MS/MS HCD are detected. The advantage of this approach is that it streamlines data analysis and improves dynamic range and duty cycle. Here, we present the benefits of HCD-PD-ETD relative to the traditional alternating HCD/ETD for a trainer set containing twelve-protein mixture with two glycoproteins: human serotransferrin, ovalbumin and contaminations of two other: bovine alpha 1 acid glycoprotein (bAGP) and bovine fetuin.

  3. The impact of the self-interaction error on the density functional theory description of dissociating radical cations: ionic and covalent dissociation limits.

    Science.gov (United States)

    Gräfenstein, Jürgen; Kraka, Elfi; Cremer, Dieter

    2004-01-08

    Self-interaction corrected density functional theory was used to determine the self-interaction error for dissociating one-electron bonds. The self-interaction error of the unpaired electron mimics nondynamic correlation effects that have no physical basis where these effects increase for increasing separation distance. For short distances the magnitude of the self-interaction error takes a minimum and increases then again for decreasing R. The position of the minimum of the magnitude of the self-interaction error influences the equilibrium properties of the one-electron bond in the radical cations H2+ (1), B2H4+ (2), and C2H6+ (3), which differ significantly. These differences are explained by hyperconjugative interactions in 2 and 3 that are directly reflected by the self-interaction error and its orbital contributions. The density functional theory description of the dissociating radical cations suffers not only from the self-interaction error but also from the simplified description of interelectronic exchange. The calculated differences between ionic and covalent dissociation for 1, 2, and 3 provide an excellent criterion for determining the basic failures of density functional theory, self-interaction corrected density functional theory, and other methods. Pure electronic, orbital relaxation, and geometric relaxation contributions to the self-interaction error are discussed. The relevance of these effects for the description of transition states and charge transfer complexes is shown. Suggestions for the construction of new exchange-correlation functionals are given. In this connection, the disadvantages of recently suggested self-interaction error-free density functional theory methods are emphasized. (c) 2004 American Institute of Physics

  4. Characterizing Peptide Neutral Losses Induced by Negative Electron-Transfer Dissociation (NETD)

    Science.gov (United States)

    Rumachik, Neil G.; McAlister, Graeme C.; Russell, Jason D.; Bailey, Derek J.; Wenger, Craig D.; Coon, Joshua J.

    2012-01-01

    We implemented negative electron-transfer dissociation (NETD) on a hybrid ion trap/Orbitrap mass spectrometer to conduct ion/ion reactions using peptide anions and radical reagent cations. In addition to sequence-informative ladders of a•- and x-type fragment ions, NETD generated intense neutral loss peaks corresponding to the entire or partial side-chain cleavage from amino acids constituting a given peptide. Thus, a critical step towards the characterization of this recently introduced fragmentation technique is a systematic study of synthetic peptides to identify common neutral losses and preferential fragmentation pathways. Examining 46 synthetic peptides with high mass accuracy and high resolution analysis permitted facile determination of the chemical composition of each neutral loss. We identified 19 unique neutral losses from 14 amino acids and three modified amino acids, and assessed the specificity and sensitivity of each neutral loss using a database of 1542 confidently identified peptides generated from NETD shotgun experiments employing high-pH separations and negative electrospray ionization. As residue-specific neutral losses indicate the presence of certain amino acids, we determined that many neutral losses have potential diagnostic utility. We envision this catalogue of neutral losses being incorporated into database search algorithms to improve peptide identification specificity and to further advance characterization of the acidic proteome. PMID:22290482

  5. Dissociative electron attachment and anion-induced dimerization in pyruvic acid

    Czech Academy of Sciences Publication Activity Database

    Zawadzki, Mateusz; Ranković, Miloš; Kočišek, Jaroslav; Fedor, Juraj

    2018-01-01

    Roč. 20, č. 10 (2018), s. 6838-6844 ISSN 1463-9076 R&D Projects: GA ČR GA17-04844S; GA ČR GJ16-10995Y Institutional support: RVO:61388955 Keywords : pyruvic acid * electron attachment * dimerization Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016

  6. Low-energy electron-induced dissociation in gas-phase nicotine, pyridine, and methyl-pyrrolidine

    Science.gov (United States)

    Ryszka, Michal; Alizadeh, Elahe; Li, Zhou; Ptasińska, Sylwia

    2017-09-01

    Dissociative electron attachment to nicotine, pyridine, and N-methyl-pyrrolidine was studied in the gas phase in order to assess their stability with respect to low-energy electron interactions. Anion yield curves for different products at electron energies ranging from zero to 15 eV were measured, and the molecular fragmentation pathways were proposed. Nicotine does not form a stable parent anion or a dehydrogenated anion, contrary to other biological systems. However, we have observed complex dissociation pathways involving fragmentation at the pyrrolidine side accompanied by isomerization mechanisms. Combining structure optimization and enthalpy calculations, performed with the Gaussian09 package, with the comparison with a deuterium-labeled N-methyl-d3-pyrrolidine allowed for the determination of the fragmentation pathways. In contrast to nicotine and N-methylpyrrolidine, the dominant pathway in dissociative electron attachment to pyridine is the loss of hydrogen, leading to the formation of an [M—H]- anion. The presented results provide important new information about the stability of nicotine and its constituent parts and contribute to a better understanding of the fragmentation mechanisms and their effects on the biological environment.

  7. Impact of dissociation on treatment of depressive and anxiety spectrum disorders with and without personality disorders

    Directory of Open Access Journals (Sweden)

    Prasko J

    2016-10-01

    Full Text Available Jan Prasko,1 Ales Grambal,1 Petra Kasalova,1 Dana Kamardova,1 Marie Ociskova,1 Michaela Holubova,1,2 Kristyna Vrbova,1 Zuzana Sigmundova,1 Klara Latalova,1 Milos Slepecky,3 Marta Zatkova3 1Department of Psychiatry, Faculty of Medicine and Dentistry, Palacky University in Olomouc, University Hospital Olomouc, Olomouc, 2Psychiatric Department, Hospital Liberec, Liberec, Czech Republic; 3Department of Psychology Sciences, Faculty of Social Science and Health Care, Constantine the Philosopher University in Nitra, Nitra, Slovak Republic Objective: The central goal of the study was to analyze the impact of dissociation on the treatment effectiveness in patients with anxiety/neurotic spectrum and depressive disorders with or without comorbid personality disorders.Methods: The research sample consisted of inpatients who were hospitalized in the psychiatric department and met the ICD-10 criteria for diagnosis of depressive disorder, panic disorder, generalized anxiety disorder, mixed anxiety–depressive disorder, agoraphobia, social phobia, obsessive compulsive disorder, posttraumatic stress disorder, adjustment disorders, dissociative/conversion disorders, somatoform disorder, or other anxiety/neurotic spectrum disorder. The participants completed these measures at the start and end of the therapeutic program – Beck Depression Inventory, Beck Anxiety Inventory, a subjective version of Clinical Global Impression-Severity, Sheehan Patient-Related Anxiety Scale, and Dissociative Experience Scale.Results: A total of 840 patients with anxiety or depressive spectrum disorders, who were resistant to pharmacological treatment on an outpatient basis and were referred for hospitalization for the 6-week complex therapeutic program, were enrolled in this study. Of them, 606 were statistically analyzed. Data from the remaining 234 (27.86% patients were not used because of various reasons (103 prematurely finished the program, 131 did not fill in most of the

  8. Enhancing Protein Disulfide Bond Cleavage by UV Excitation and Electron Capture Dissociation for Top-Down Mass Spectrometry

    OpenAIRE

    Wongkongkathep, Piriya; Li, Huilin; Zhang, Xing; Loo, Rachel R. Ogorzalek; Julian, Ryan R.; Loo, Joseph A.

    2015-01-01

    The application of ion pre-activation with 266 nm ultraviolet (UV) laser irradiation combined with electron capture dissociation (ECD) is demonstrated to enhance top-down mass spectrometry sequence coverage of disulfide bond containing proteins. UV-based activation can homolytically cleave a disulfide bond to yield two separated thiol radicals. Activated ECD experiments of insulin and ribonuclease A containing three and four disulfide bonds, respectively, were performed. UV-activation in comb...

  9. Electron microscopic investigations of the as-synthesised and dissociated Y:124 HTSC phases

    International Nuclear Information System (INIS)

    Srivastava, A.K.; Ramakrishna, K.; Srivastava, O.N.

    1992-01-01

    The Y:124 was synthesised at ambient oxygen pressure using an oxygen enhancer (NaNO 3 ). The as-synthesised material was thermally dissociated at 915degC for various time spans, e.g., 1, 2 and 5 min. X-ray diffraction (XRD) results showed that the undissociated sample corresponds to the Y:124 phase, whereas the dissociated samples consisted of mixed phases. For the samples dissociated for 1 min these were Y:124 and Y:123 (with some traces of CuO), for dissociation times of 2 and 5 min these were dominantly Y:123 and CuO. From R-T and L-T (inductance-temperature) measurements, it was found that the undissociated Y:124 possesses a Tc(R=0)∝80 K and there is no drop in inductance for dissociated samples (2 and 5 min). Microstructural investigations of Y:124 revealed that the material dissociated for 1 min is biphasic, consisting of Y:124 and Y:123. Besides stacking disorder, local area superstructures along ''c'' emanating from the native Y:124 phase were also observed. This is thought to ensue from the random and sequential removal of Cu-O chains from the Y:124 structure. The sample subjected to longer dissociation times, i.e., 2 and 5 min consists of Y:123 and CuO precipitates. For longer dissociation times, e.g., 2 min and above, the Y:124 phase nearly completely converts into Y:123 and CuO. (orig.)

  10. A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory

    International Nuclear Information System (INIS)

    Sugioka, Yuji; Takayanagi, Toshiyuki

    2012-01-01

    Highlights: ► Dissociative electron attachment cross sections for polyatomic molecules are calculated by a simple theoretical approach. ► Temperature effects can be reasonably reproduced with the present model. ► All the degrees-of-freedom are taken into account in the present dynamics approach. -- Abstract: We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H 2 O and CF 3 Cl, for which several previous studies are available from both the experimental and theoretical sides.

  11. A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory

    Energy Technology Data Exchange (ETDEWEB)

    Sugioka, Yuji [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Takayanagi, Toshiyuki, E-mail: tako@mail.saitama-u.ac.jp [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan)

    2012-09-11

    Highlights: Black-Right-Pointing-Pointer Dissociative electron attachment cross sections for polyatomic molecules are calculated by a simple theoretical approach. Black-Right-Pointing-Pointer Temperature effects can be reasonably reproduced with the present model. Black-Right-Pointing-Pointer All the degrees-of-freedom are taken into account in the present dynamics approach. -- Abstract: We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H{sub 2}O and CF{sub 3}Cl, for which several previous studies are available from both the experimental and theoretical sides.

  12. Integral cross sections for electron impact excitation of vibrational and electronic states in phenol

    Energy Technology Data Exchange (ETDEWEB)

    Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Blanco, F. [Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, 28040 Madrid (Spain); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); Ratnavelu, K. [Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2015-05-21

    We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of composite vibrational modes and electronic-states in phenol, where the energy range of those experiments was 15–250 eV. There are currently no other results against which we can directly compare those measured data. We also report results from our independent atom model with screened additivity rule correction computations, namely, for the inelastic ICS (all discrete electronic states and neutral dissociation) and the total ionisation ICS. In addition, for the relevant dipole-allowed excited electronic states, we also report f-scaled Born-level and energy-corrected and f-scaled Born-level (BEf-scaled) ICS. Where possible, our measured and calculated ICSs are compared against one another with the general level of accord between them being satisfactory to within the measurement uncertainties.

  13. Analysis of Excitation and Ionization of Atoms and Molecules by Electron Impact

    CERN Document Server

    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...

  14. Electron beam induced deposition of silacyclohexane and dichlorosilacyclohexane : The role of dissociative ionization and dissociative electron attachment in the deposition process

    NARCIS (Netherlands)

    Ragesh Kumar, T. P.; Hari, S.; Damodaran, Krishna K.; Ingólfsson, Oddur; Hagen, C.W.

    2017-01-01

    We present first experiments on electron beam induced deposition of silacyclohexane (SCH) and dichlorosilacyclohexane (DCSCH) under a focused high-energy electron beam (FEBID). We compare the deposition dynamics observed when growing pillars of high aspect ratio from these compounds and we

  15. Spontaneous Isomerization of Peptide Cation Radicals Following Electron Transfer Dissociation Revealed by UV-Vis Photodissociation Action Spectroscopy.

    Science.gov (United States)

    Imaoka, Naruaki; Houferak, Camille; Murphy, Megan P; Nguyen, Huong T H; Dang, Andy; Tureček, František

    2018-01-16

    Peptide cation radicals of the z-type were produced by electron transfer dissociation (ETD) of peptide dications and studied by UV-Vis photodissociation (UVPD) action spectroscopy. Cation radicals containing the Asp (D), Asn (N), Glu (E), and Gln (Q) residues were found to spontaneously isomerize by hydrogen atom migrations upon ETD. Canonical N-terminal [z 4 + H] +● fragment ion-radicals of the R-C ● H-CONH- type, initially formed by N-C α bond cleavage, were found to be minor components of the stable ion fraction. Vibronically broadened UV-Vis absorption spectra were calculated by time-dependent density functional theory for several [ ● DAAR + H] + isomers and used to assign structures to the action spectra. The potential energy surface of [ ● DAAR + H] + isomers was mapped by ab initio and density functional theory calculations that revealed multiple isomerization pathways by hydrogen atom migrations. The transition-state energies for the isomerizations were found to be lower than the dissociation thresholds, accounting for the isomerization in non-dissociating ions. The facile isomerization in [ ● XAAR + H] + ions (X = D, N, E, and Q) was attributed to low-energy intermediates having the radical defect in the side chain that can promote hydrogen migration along backbone C α positions. A similar side-chain mediated mechanism is suggested for the facile intermolecular hydrogen migration between the c- and [z + H] ● -ETD fragments containing Asp, Asn, Glu, and Gln residues. Graphical Abstract ᅟ.

  16. Spontaneous Isomerization of Peptide Cation Radicals Following Electron Transfer Dissociation Revealed by UV-Vis Photodissociation Action Spectroscopy

    Science.gov (United States)

    Imaoka, Naruaki; Houferak, Camille; Murphy, Megan P.; Nguyen, Huong T. H.; Dang, Andy; Tureček, František

    2018-01-01

    Peptide cation radicals of the z-type were produced by electron transfer dissociation (ETD) of peptide dications and studied by UV-Vis photodissociation (UVPD) action spectroscopy. Cation radicals containing the Asp (D), Asn (N), Glu (E), and Gln (Q) residues were found to spontaneously isomerize by hydrogen atom migrations upon ETD. Canonical N-terminal [z4 + H]+● fragment ion-radicals of the R-C●H-CONH- type, initially formed by N-Cα bond cleavage, were found to be minor components of the stable ion fraction. Vibronically broadened UV-Vis absorption spectra were calculated by time-dependent density functional theory for several [●DAAR + H]+ isomers and used to assign structures to the action spectra. The potential energy surface of [●DAAR + H]+ isomers was mapped by ab initio and density functional theory calculations that revealed multiple isomerization pathways by hydrogen atom migrations. The transition-state energies for the isomerizations were found to be lower than the dissociation thresholds, accounting for the isomerization in non-dissociating ions. The facile isomerization in [●XAAR + H]+ ions (X = D, N, E, and Q) was attributed to low-energy intermediates having the radical defect in the side chain that can promote hydrogen migration along backbone Cα positions. A similar side-chain mediated mechanism is suggested for the facile intermolecular hydrogen migration between the c- and [z + H]●-ETD fragments containing Asp, Asn, Glu, and Gln residues. [Figure not available: see fulltext.

  17. Uncovering the intrinsic relationship of electrocatalysis and molecular electrochemistry for dissociative electron transfer to polychloroethanes at silver cathode

    International Nuclear Information System (INIS)

    Huang, Binbin; Zhu, Yuanyuan; Li, Jing; Zeng, Guangming; Lei, Chao

    2017-01-01

    Highlights: • Thermodynamics of dissociative electron transfer to C–Cl bonds at Ag are studied. • The catalyzed dissociative electron transfer theory was proposed for the first time. • The adsorption of organic chlorides onto Ag plays a key role for dechlorination. • The catalytic property of Ag is ascribed to the lower of intrinsic barrier energy. • The relationship of electrocatalysis and molecular electrochemistry is indicated. - Abstract: The relationship between electrocatalysis and molecular electrochemistry for the reductive dechlorination of organic chlorides has been a central topic for decades. Herein, we try to reveal the catalytic property of silver electrode by investigating the thermodynamics of dissociative electron transfer (DET) to C–Cl bonds of polychloroethanes (PCAs) on both inert (GC) and catalytic (Ag) electrodes. By extending the “sticky” DET model reported by Savéant, we show that the catalyzed DET model can well describe the activation-driving force relationships for the electrocatalytic dechlorination on Ag, where in addition to the possible ion-dipole interations, the adsorption of chlorinated species onto Ag surface, which is found to play a fundamental role in the electrocatalysis process in this study, is introduced in the new developed DET model. In this work, we firstly report that the catalytic property of Ag electrode characterizing with drastically postive shift of reduction potential is ascribed to the lower of intrinsic barrier free energy, rather than the activation free energy, for the reductive dechlorination. Moreover, the intrinsic relationship of electrocatalysis and molecular electrochemistry is clearly indicated and quantitatively developed. These results may provide new insights in uncovering both the nature of catalytic property of Ag and the relationship of electrocatalysis and molecular electrochemistry for PCAs and other halocarbons.

  18. Infrared Multiphoton Dissociation Spectroscopy with Free-Electron Lasers: On the Road from Small Molecules to Biomolecules.

    Science.gov (United States)

    Jašíková, Lucie; Roithová, Jana

    2018-03-07

    Infrared multiphoton dissociation (IRMPD) spectroscopy is commonly used to determine the structure of isolated, mass-selected ions in the gas phase. This method has been widely used since it became available at free-electron laser (FEL) user facilities. Thus, in this Minireview, we examine the use of IRMPD/FEL spectroscopy for investigating ions derived from small molecules, metal complexes, organometallic compounds and biorelevant ions. Furthermore, we outline new applications of IRMPD spectroscopy to study biomolecules. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Sequencing Larger Intact Proteins (30-70 kDa) with Activated Ion Electron Transfer Dissociation

    Science.gov (United States)

    Riley, Nicholas M.; Westphall, Michael S.; Coon, Joshua J.

    2018-01-01

    The analysis of intact proteins via mass spectrometry can offer several benefits to proteome characterization, although the majority of top-down experiments focus on proteoforms in a relatively low mass range (AI-ETD) to proteins in the 30-70 kDa range. AI-ETD leverages infrared photo-activation concurrent to ETD reactions to improve sequence-informative product ion generation. This method generates more product ions and greater sequence coverage than conventional ETD, higher-energy collisional dissociation (HCD), and ETD combined with supplemental HCD activation (EThcD). Importantly, AI-ETD provides the most thorough protein characterization for every precursor ion charge state investigated in this study, making it suitable as a universal fragmentation method in top-down experiments. Additionally, we highlight several acquisition strategies that can benefit characterization of larger proteins with AI-ETD, including combination of spectra from multiple ETD reaction times for a given precursor ion, multiple spectral acquisitions of the same precursor ion, and combination of spectra from two different dissociation methods (e.g., AI-ETD and HCD). In all, AI-ETD shows great promise as a method for dissociating larger intact protein ions as top-down proteomics continues to advance into larger mass ranges. [Figure not available: see fulltext.

  20. Application of mid-infrared free-electron laser tuned to amide bands for dissociation of aggregate structure of protein.

    Science.gov (United States)

    Kawasaki, Takayasu; Yaji, Toyonari; Ohta, Toshiaki; Tsukiyama, Koichi

    2016-01-01

    A mid-infrared free-electron laser (FEL) is a linearly polarized, high-peak powered pulse laser with tunable wavelength within the mid-infrared absorption region. It was recently found that pathogenic amyloid fibrils could be partially dissociated to the monomer form by the irradiation of the FEL targeting the amide I band (C=O stretching vibration), amide II band (N-H bending vibration) and amide III band (C-N stretching vibration). In this study, the irradiation effect of the FEL on keratin aggregate was tested as another model to demonstrate an applicability of the FEL for dissociation of protein aggregates. Synchrotron radiation infrared microscopy analysis showed that the α-helix content in the aggregate structure decreased to almost the same level as that in the monomer state after FEL irradiation tuned to 6.06 µm (amide I band). Both irradiations at 6.51 µm (amide II band) and 8.06 µm (amide III band) also decreased the content of the aggregate but to a lesser extent than for the irradiation at the amide I band. On the contrary, the irradiation tuned to 5.6 µm (non-absorbance region) changed little the secondary structure of the aggregate. Scanning-electron microscopy observation at the submicrometer order showed that the angular solid of the aggregate was converted to non-ordered fragments by the irradiation at each amide band, while the aggregate was hardly deformed by the irradiation at 5.6 µm. These results demonstrate that the amide-specific irradiation by the FEL was effective for dissociation of the protein aggregate to the monomer form.

  1. Low-energy electron-induced dissociation in condensed-phase L-cysteine I: Desorption of anions from chemisorbed films

    International Nuclear Information System (INIS)

    Alizadeh, E; Rowntree, P A; Massey, S; Sanche, L

    2015-01-01

    Among amino acids, cysteine has been widely studied, becoming a standard for molecular self-assembly experiments, because its mercapto group (-SH) allows the formation of self-assembled monolayers (SAMs) on metal surfaces. Dissociative electron attachment (DEA) on L-cysteine SAMs is investigated utilizing a time-of-flight mass spectrometer coupled with a low-energy electron gun. The results show that electrons with kinetic energies of 3 to 15 eV attach to L-cysteine producing anionic fragments of different masses (e.g., H - , O - , OH - , S - , SH - ) via dissociation of intermediate transient anions. The anion yield functions exhibited purely resonant behaviour with electron energies below 15 eV, indicating that the formation of transient anions is the predominant mechanism of production of anionic fragments from L-cysteine dissociation. (paper)

  2. Electronic excitation of Na atom by electron impact

    International Nuclear Information System (INIS)

    Bielschowsky, C.E.; Souza, G.G.B. de; Lucas, C.A.; Nogueira, J.C.

    1988-01-01

    Electronic excitation of the 3s-3p transition in the Na atom was studied by intermediate energy electron impact spectroscopy. Differential Cross Sections (DCS) and Generalized Oscillator Strenghts (GOS) were determined experimentally for 1 KeV electrons. Theoretical results within the First Born Approximation as well as Glauber theory, were also performed. (A.C.A.S.) [pt

  3. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    International Nuclear Information System (INIS)

    Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-01-01

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate

  4. A new time of flight mass spectrometer for absolute dissociative electron attachment cross-section measurements in gas phase

    Science.gov (United States)

    Chakraborty, Dipayan; Nag, Pamir; Nandi, Dhananjay

    2018-02-01

    A new time of flight mass spectrometer (TOFMS) has been developed to study the absolute dissociative electron attachment (DEA) cross section using a relative flow technique of a wide variety of molecules in gas phase, ranging from simple diatomic to complex biomolecules. Unlike the Wiley-McLaren type TOFMS, here the total ion collection condition has been achieved without compromising the mass resolution by introducing a field free drift region after the lensing arrangement. The field free interaction region is provided for low energy electron molecule collision studies. The spectrometer can be used to study a wide range of masses (H- ion to few hundreds atomic mass unit). The mass resolution capability of the spectrometer has been checked experimentally by measuring the mass spectra of fragment anions arising from DEA to methanol. Overall performance of the spectrometer has been tested by measuring the absolute DEA cross section of the ground state SO2 molecule, and the results are satisfactory.

  5. Molecular treatment of single (dissociative and nondissociative) and double electron capture in He2+ + H2 collisions

    International Nuclear Information System (INIS)

    Errea, L F; Macias, A; Mendez, L; Pons, B; Riera, A

    2003-01-01

    We present close-coupling calculations of total cross sections for single and double electron capture in He 2+ + H 2 collisions in the range 0.5- 25 keV amu -1 , and compare them with experimental data. We confirm the experimental finding that the dominant process for E ∼> 3 keV amu -1 is the nondissociative capture He 2+ + H 2 → He + (2l) + H 2 + (1σ g ), while at lower energies it is dissociative capture leading to He + (1s) + H + + H. Our calculations also show that He(1s2l) is the main output of the two electron capture process. (letter to the editor)

  6. Distinguishing of Ile/Leu amino acid residues in the PP3 protein by (hot) electron capture dissociation in Fourier transform ion cyclotron resonance mass spectrometry

    DEFF Research Database (Denmark)

    Kjeldsen, Frank; Haselmann, Kim F; Sørensen, Esben Skipper

    2003-01-01

    In hot electron capture dissociation (HECD), multiply protonated polypeptides fragment upon capturing approximately 11-eV electrons. The excess of energy upon the primary c, z* cleavage induces secondary fragmentation in z* fragments. The resultant w ions allow one to distinguish between the isom...

  7. Electron impact study of potassium hydroxide

    International Nuclear Information System (INIS)

    Vuskovic, L.; Trajmar, S.

    1979-01-01

    An ''elastic'' scattering study for low impact energies (5--20 ev) is reported for electron impact excitation of KOH. The ''elastic'' scattering is regarded as the sum of elastic rotational and vibrational contributions to the scattering

  8. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    Energy Technology Data Exchange (ETDEWEB)

    Varghese, Jithin J.; Mushrif, Samir H., E-mail: shmushrif@ntu.edu.sg [School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 (Singapore)

    2015-05-14

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu{sub n} where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH{sub 3} and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH{sub x} (x = 1–3) species and recombination of H with CH{sub x} have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters.

  9. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    International Nuclear Information System (INIS)

    Varghese, Jithin J.; Mushrif, Samir H.

    2015-01-01

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu n where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH 3 and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH x (x = 1–3) species and recombination of H with CH x have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters

  10. Ab Initio Electronic Structure Calculation of [4Fe-3S] Cluster of Hydrogenase as Dihydrogen Dissociation/Production Catalyst

    Science.gov (United States)

    Kim, Jaehyun; Kang, Jiyoung; Nishigami, Hiroshi; Kino, Hiori; Tateno, Masaru

    2018-03-01

    Hydrogenases catalyze both the dissociation and production of dihydrogen (H2). Most hydrogenases are inactivated rapidly and reactivated slowly (in vitro), in the presence of dioxygen (O2) and H2, respectively. However, membrane-bound [NiFe] hydrogenases (MBHs) sustain their activity even together with O2, which is termed "O2 tolerance". In previous experimental analyses, an MBH was shown to include a hydroxyl ion (OH-) bound to an Fe of the super-oxidized [4Fe-3S]5+ cluster in the proximity of the [NiFe] catalytic cluster. In this study, the functional role of the OH- in the O2 tolerance was investigated by ab initio electronic structure calculation of the [4Fe-3S] proximal cluster. The analysis revealed that the OH- significantly altered the electronic structure, thereby inducing the delocalization of the lowest unoccupied molecular orbital (LUMO) toward the [NiFe] catalytic cluster, which may intermediate the electron transfer between the catalytic and proximal clusters. This can promote the O2-tolerant catalytic cycle in the hydrogenase reaction.

  11. Investigation of the Mechanism of Electron Capture and Electron Transfer Dissociation of Peptides with a Covalently Attached Free Radical Hydrogen Atom Scavenger.

    Science.gov (United States)

    Sohn, Chang Ho; Yin, Sheng; Peng, Ivory; Loo, Joseph A; Beauchamp, J L

    2015-11-15

    The mechanisms of electron capture and electron transfer dissociation (ECD and ETD) are investigated by covalently attaching a free-radical hydrogen atom scavenger to a peptide. The 2,2,6,6-tetramethylpiperidin-l-oxyl (TEMPO) radical was chosen as the scavenger due to its high hydrogen atom affinity (ca. 280 kJ/mol) and low electron affinity (ca. 0.45 ev), and was derivatized to the model peptide, FQX TEMPO EEQQQTEDELQDK. The X TEMPO residue represents a cysteinyl residue derivatized with an acetamido-TEMPO group. The acetamide group without TEMPO was also examined as a control. The gas phase proton affinity (882 kJ/mol) of TEMPO is similar to backbone amide carbonyls (889 kJ/mol), minimizing perturbation to internal solvation and sites of protonation of the derivatized peptides. Collision induced dissociation (CID) of the TEMPO tagged peptide dication generated stable odd-electron b and y type ions without indication of any TEMPO radical induced fragmentation initiated by hydrogen abstraction. The type and abundance of fragment ions observed in the CID spectra of the TEMPO and acetamide tagged peptides are very similar. However, ECD of the TEMPO labeled peptide dication yielded no backbone cleavage. We propose that a labile hydrogen atom in the charge reduced radical ions is scavenged by the TEMPO radical moiety, resulting in inhibition of N-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

  12. Impact of Dissociation and Sensible Heat Release on Pulse Detonation and Gas Turbine Engine Performance

    Science.gov (United States)

    Povinelli, Louis A.

    2001-01-01

    A thermodynamic cycle analysis of the effect of sensible heat release on the relative performance of pulse detonation and gas turbine engines is presented. Dissociation losses in the PDE (Pulse Detonation Engine) are found to cause a substantial decrease in engine performance parameters.

  13. Effects of surface motion and electron-hole pair excitations in CO2 dissociation and scattering on Ni(100)

    Science.gov (United States)

    Luo, Xuan; Zhou, Xueyao; Jiang, Bin

    2018-05-01

    The energy transfer between different channels is an important aspect in chemical reactions at surfaces. We investigate here in detail the energy transfer dynamics in a prototypical system, i.e., reactive and nonreactive scattering of CO2 on Ni(100), which is related to heterogeneous catalytic processes with Ni-based catalysts for CO2 reduction. On the basis of our earlier nine-dimensional potential energy surface for CO2/Ni(100), dynamical calculations have been done using the generalized Langevin oscillator (GLO) model combined with local density friction approximation (LDFA), in which the former accounts for the surface motion and the latter accounts for the low-energy electron-hole pair (EHP) excitation. In spite of its simplicity, it is found that the GLO model yields quite satisfactory results, including the significant energy loss and product energy disposal, trapping, and steering dynamics, all of which agree well with the ab initio molecular dynamics ones where many surface atoms are explicitly involved with high computational cost. However, the GLO model fails to describe the reactivity enhancement due to the lattice motion because it intrinsically does not incorporate the variance of barrier height on the surface atom displacement. On the other hand, in LDFA, the energy transferred to EHPs is found to play a minor role and barely alter the dynamics, except for slightly reducing the dissociation probabilities. In addition, vibrational state-selected dissociative sticking probabilities are calculated and previously observed strong mode specificity is confirmed. Our work suggests that further improvement of the GLO model is needed to consider the lattice-induced barrier lowering.

  14. The impact of electronic commerce

    NARCIS (Netherlands)

    Huang, Kaiyin

    1997-01-01

    The development of electronic commerce offers a promising way for business to meet challenges of the ever changing market. The fast advancing information infrastructure makes the connectiviry possible to reach almost everywhere in the world, but it does not ensure a successful business process. The

  15. Experimental investigation of dissociation pathways of cooled HeH+ following valence electron excitation at 32 nm by intense free-electron-laser radiation

    International Nuclear Information System (INIS)

    Pedersen, H. B.; Lammich, L.; Domesle, C.; Jordon-Thaden, B.; Ullrich, J.; Wolf, A.; Heber, O.; Treusch, R.; Guerassimova, N.

    2010-01-01

    The dissociation pathways of HeH + have been investigated below the first ionization continuum by photoabsorption at 32 nm, using fragment momentum imaging in a crossed-beams experiment at the free-electron laser in Hamburg (FLASH). Investigations were done both for ions with several vibrational levels excited in the ion source and for ions vibrationally cooled in an electrostatic ion trap prior to the irradiation. The product channels He + (1s)+H(nl) and He(1snl)+H + were separated and the He(1snl)+H + channel was particularly studied by coincidence detection of the He and H + fragments on two separate fragment detectors. At 32 nm excitation, the branching ratio between the product channels was found to be σ He + +H /σ He+H + =0.96±0.11 for vibrationally hot and 1.70±0.48 for vibrationally cold ions. The spectra of kinetic energy releases for both channels revealed that photodissociation at 32 nm leads to high Rydberg states (n > or approx. 3-4) of the emerging atomic fragments irrespective of the initial vibrational excitation of HeH + . The fragment angular distributions showed that dissociation into the He+H + channel mostly (∼70%) proceeds through 1 Π states, while for the He + +H channel 1 Σ and 1 Π states are of about equal importance.

  16. Towards Liquid Chromatography Time-Scale Peptide Sequencing and Characterization of Post-Translational Modifications in the Negative-Ion Mode Using Electron Detachment Dissociation Tandem Mass Spectrometry

    DEFF Research Database (Denmark)

    Kjeldsen, Frank; Hørning, Ole B; Jensen, Søren S

    2008-01-01

    Electron detachment dissociation (EDD) of peptide poly-anions is gentle towards post-translational modifications (PTMs) and produces predictable and interpretable fragment ion types (a., x ions). However, EDD is considered an inefficient fragmentation technique and has not yet been implemented...... coverage and extended PTM characterization the new regime of EDD in combination with other ion-electron fragmentation techniques in the positive-ion mode is a step towards a more comprehensive strategy of analysis in proteome research....

  17. On the theory of a dissociative recombination of electrons and molecular ions

    International Nuclear Information System (INIS)

    Golubkov, G.V.; Drygin, S.V.; Ivanov, G.K.

    1995-01-01

    The present paper deals with a detailed description of molecular recombination of the electron and two-atom molecular ion, as well as with consideration of the this complex quantum-mechanical process. It is shown that this relationship results in a displacement of vibrational resonance levels and deformation of line contour

  18. Hydrogen rearrangement to and from radical z fragments in electron capture dissociation of peptides

    DEFF Research Database (Denmark)

    Savitski, Mikhail M; Kjeldsen, Frank; Nielsen, Michael L

    2007-01-01

    Hydrogen rearrangement is an important process in radical chemistry. A high degree of H. rearrangement to and from z. ionic fragments (combined occurrence frequency 47% compared with that of z.) is confirmed in analysis of 15,000 tandem mass spectra of tryptic peptides obtained with electron...

  19. 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.)

  20. Relationships for the impact sensitivities of energetic C-nitro compounds based on bond dissociation energy.

    Science.gov (United States)

    Li, Jinshan

    2010-02-18

    The ZPE-corrected C-NO(2) bond dissociation energies (BDEs(ZPE)) of a series of model C-nitro compounds and 26 energetic C-nitro compounds have been calculated using density functional theory methods. Computed results show that for C-nitro compounds the UB3LYP calculated BDE(ZPE) is less than the UB3P86 using the 6-31G** basis set, and the UB3P86 BDE(ZPE) changes slightly with the basis set varying from 6-31G** to 6-31++G**. For the series of model C-nitro compounds with different chemical skeletons, it is drawn from NBO analysis that the order of BDE(ZPE) is not only in line with that of the NAO bond order but also with that of the energy gap between C-NO(2) bonding and antibonding orbitals. It is found that for the energetic C-nitro compounds whose drop energies (Es(dr)) are below 24.5 J a good linear correlation exists between E(dr) and BDE(ZPE), implying that these compounds ignite through the C-NO(2) dissociation mechanism. After excluding the so-called trinitrotoluene mechanism compounds, a polynomial correlation of ln(E(dr)) with the BDE(ZPE) calculated at density functional theory levels has been established successfully for the 18 C-NO(2) dissociation energetic C-nitro compounds.

  1. Electron-impact excitation of molecular ions

    International Nuclear Information System (INIS)

    Neufeld, D.A.; Dalgarno, A.

    1989-01-01

    A simple expression is derived that relates the rate coefficient for dipole-allowed electron-impact excitation of a molecular ion in the Coulomb-Born approximation to the Einstein A coefficient for the corresponding radiative decay. Results are given for several molecular ions of astrophysical interest. A general analytic expression is obtained for the equilibrium rotational level populations in the ground vibrational state of any molecular ion excited by collisions with electrons. The expression depends only upon the electron temperature, the electron density, and the rotational constant of the molecular ion. A similar expression is obtained for neutral polar molecules

  2. Electronic excitation and ionic dissociation of the vanillin molecule: photoionization with flavor

    International Nuclear Information System (INIS)

    Betancourt, A Moreno; De Souza, G G B; Bernini, R B; Coutinho, L H

    2015-01-01

    The electronic properties of vanillin molecule were investigated by different excitation and ionization techniques. The Ionic fragmentation mechanisms were studied using time-of-flight mass spectrometry as a function of the energy of the incident radiation in the valence energy region and the inner and core levels. It was stablished as a general feature that the ruptures related to the oxygen atoms are predominant at all energies. The resonances and ionization potential of the oxygen 1s was also determined by NEXAFS spectra. (paper)

  3. N2 Dissociation In The Mesosphere Due To Secondary Electrons During A Solar Proton Event: The Effect On Atomic Nitrogen and Nitric Oxide

    Science.gov (United States)

    Verronen, P. T.; Shematovich, V. I.; Bisikalo, D. V.; Turunen, E.; Ulich, Th.

    Solar proton events have an effect on the middle atmospheric odd nitrogen chem- istry. During a solar proton event high energy protons enter Earth's middle atmosphere where they ionize ambient gas. Ionization leads to production of atomic nitrogen, and further to production of nitric oxide, through ion chemistry. In addition, ionization processes produce secondary electrons that, if possessing 9.76 eV or more energy, dissociate N2 providing an additional source of atomic nitrogen. We have calculated mesospheric N2 dissociation rate due to secondary electrons dur- ing a solar proton event. Further, we have studied the effect on atomic nitrogen and nitric oxide at altitudes between 50 and 90 km. It was found that N2 is efficiently dis- sociated in the lower mesosphere by secondary electrons, with rates up to 103 cm-3 s-1 at 50 km. Thus, secondary electrons significantly add to odd nitrogen produc- tion. As a result of N2 dissociation, atomic nitrogen is greatly enhanced in both N(4S) and N(2D) states by 259% and 1220% maximum increases at 50 km, respectively. This further leads to a maximum increase of 16.5% in NO concentration at 61 km via chemical reactions. In our study a Monte Carlo model was used to calculate the total ionization rate and secondary electrons flux due to precipitating protons. These where then used as input to a detailed ion and neutral chemistry model and a steady-state solution was calcu- lated for two cases: With and without N2 dissociation due to secondary electrons.

  4. Probing the Gaseous Structure of a β-Hairpin Peptide with H/D Exchange and Electron Capture Dissociation.

    Science.gov (United States)

    Straus, Rita N; Jockusch, Rebecca A

    2017-02-01

    An improved understanding of the extent to which native protein structure is retained upon transfer to the gas phase promises to enhance biological mass spectrometry, potentially streamlining workflows and providing fundamental insights into hydration effects. Here, we investigate the gaseous conformation of a model β-hairpin peptide using gas-phase hydrogen-deuterium (H/D) exchange with subsequent electron capture dissociation (ECD). Global gas-phase H/D exchange levels, and residue-specific exchange levels derived from ECD data, are compared among the wild type 16-residue peptide GB1p and several variants. High protection from H/D exchange observed for GB1p, but not for a truncated version, is consistent with the retention of secondary structure of GB1p in the gas phase or its refolding into some other compact structure. Four alanine mutants that destabilize the hairpin in solution show levels of protection similar to that of GB1p, suggesting collapse or (re)folding of these peptides upon transfer to the gas phase. These results offer a starting point from which to understand how a key secondary structural element, the β-hairpin, is affected by transfer to the gas phase. This work also demonstrates the utility of a much-needed addition to the tool set that is currently available for the investigation of the gaseous conformation of biomolecules, which can be employed in the future to better characterize gaseous proteins and protein complexes. Graphical Abstract ᅟ.

  5. Enhancing Protein Disulfide Bond Cleavage by UV Excitation and Electron Capture Dissociation for Top-Down Mass Spectrometry.

    Science.gov (United States)

    Wongkongkathep, Piriya; Li, Huilin; Zhang, Xing; Loo, Rachel R Ogorzalek; Julian, Ryan R; Loo, Joseph A

    2015-11-15

    The application of ion pre-activation with 266 nm ultraviolet (UV) laser irradiation combined with electron capture dissociation (ECD) is demonstrated to enhance top-down mass spectrometry sequence coverage of disulfide bond containing proteins. UV-based activation can homolytically cleave a disulfide bond to yield two separated thiol radicals. Activated ECD experiments of insulin and ribonuclease A containing three and four disulfide bonds, respectively, were performed. UV-activation in combination with ECD allowed the three disulfide bonds of insulin to be cleaved and the overall sequence coverage to be increased. For the larger sized ribonuclease A with four disulfide bonds, irradiation from an infrared laser (10.6 µm) to disrupt non-covalent interactions was combined with UV-activation to facilitate the cleavage of up to three disulfide bonds. Preferences for disulfide bond cleavage are dependent on protein structure and sequence. Disulfide bonds can reform if the generated radicals remain in close proximity. By varying the time delay between the UV-activation and the ECD events, it was determined that disulfide bonds reform within 10-100 msec after their UV-homolytic cleavage.

  6. Symmetry Breakdown in Ground State Dissociation of HD+

    International Nuclear Information System (INIS)

    Ben-Itzhak, I.; Wells, E.; Carnes, K. D.; Krishnamurthi, Vidhya; Weaver, O. L.; Esry, B. D.

    2000-01-01

    Experimental studies of the dissociation of the electronic ground state of HD + following ionization of HD by fast proton impact indicate that the H + +D 1s dissociation channel is more likely than the H1s+D + dissociation channel by about 7% . This isotopic symmetry breakdown is due to the finite nuclear mass correction to the Born-Oppenheimer approximation which makes the 1sσ state 3.7 meV lower than the 2pσ state at the dissociation limit. The measured fractions of the two dissociation channels are in agreement with coupled-channels calculations of 1sσ to 2pσ transitions. (c) 2000 The American Physical Society

  7. Electron-impact-ionization dynamics of S F6

    Science.gov (United States)

    Bull, James N.; Lee, Jason W. L.; Vallance, Claire

    2017-10-01

    A detailed understanding of the dissociative electron ionization dynamics of S F6 is important in the modeling and tuning of dry-etching plasmas used in the semiconductor manufacture industry. This paper reports a crossed-beam electron ionization velocity-map imaging study on the dissociative ionization of cold S F6 molecules, providing complete, unbiased kinetic energy distributions for all significant product ions. Analysis of these distributions suggests that fragmentation following single ionization proceeds via formation of S F5 + or S F3 + ions that then dissociate in a statistical manner through loss of F atoms or F2, until most internal energy has been liberated. Similarly, formation of stable dications is consistent with initial formation of S F4 2 + ions, which then dissociate on a longer time scale. These data allow a comparison between electron ionization and photoionization dynamics, revealing similar dynamical behavior. In parallel with the ion kinetic energy distributions, the velocity-map imaging approach provides a set of partial ionization cross sections for all detected ionic fragments over an electron energy range of 50-100 eV, providing partial cross sections for S2 +, and enables the cross sections for S F4 2 + from S F+ to be resolved.

  8. Electron impact ionization of Ar8+

    International Nuclear Information System (INIS)

    Defrance, P.; Rachafi, S.; Jureta, J.; Meyer, F.; Chantrenne, S.

    1986-01-01

    Absolute electron impact ionization cross-sections have been measured for the Neon-like Ar 8+ in the energy range from below the threshold for the metastable state to 2500 eV. No contribution of metastable states is observed. The results are well reproduced by the Distorted Wave Born Approximation. 12 refs., 1 fig

  9. Electron impact ionization of large krypton clusters

    Institute of Scientific and Technical Information of China (English)

    Li Shao-Hui; Li Ru-Xin; Ni Guo-Quan; Xu Zhi-Zhan

    2004-01-01

    We show that the detection of ionization of very large van der Waals clusters in a pulsed jet or a beam can be realized by using a fast ion gauge. Rapid positive feedback electron impact ionization and fragmentation processes,which are initially ignited by electron impact ionization of the krypton clusters with the electron current of the ion gauge, result in the appearance of a progressional oscillation-like ion spectrum, or just of a single fast event under critical conditions. Each line in the spectrum represents a correlated explosion or avalanche ionization of the clusters.The phenomena have been analysed qualitatively along with a Rayleigh scattering experiment of the corresponding cluster jet.

  10. Determination of Backbone Amide Hydrogen Exchange Rates of Cytochrome c Using Partially Scrambled Electron Transfer Dissociation Data.

    Science.gov (United States)

    Hamuro, Yoshitomo; E, Sook Yen

    2018-05-01

    The technological goal of hydrogen/deuterium exchange-mass spectrometry (HDX-MS) is to determine backbone amide hydrogen exchange rates. The most critical challenge to achieve this goal is obtaining the deuterium incorporation in single-amide resolution, and gas-phase fragmentation may provide a universal solution. The gas-phase fragmentation may generate the daughter ions which differ by a single amino acid and the difference in deuterium incorporations in the two analogous ions can yield the deuterium incorporation at the sub-localized site. Following the pioneering works by Jørgensen and Rand, several papers utilized the electron transfer dissociation (ETD) to determine the location of deuterium in single-amide resolution. This paper demonstrates further advancement of the strategy by determining backbone amide hydrogen exchange rates, instead of just determining deuterium incorporation at a single time point, in combination with a wide time window monitoring. A method to evaluate the effects of scrambling and to determine the exchange rates from partially scrambled HDX-ETD-MS data is described. All parent ions for ETD fragmentation were regio-selectively scrambled: The deuterium in some regions of a peptide ion was scrambled while that in the other regions was not scrambled. The method determined 31 backbone amide hydrogen exchange rates of cytochrome c in the non-scrambled regions. Good fragmentation of a parent ion, a low degree of scrambling, and a low number of exchangeable hydrogens in the preceding side chain are the important factors to determine the exchange rate. The exchange rates determined by the HDX-MS are in good agreement with those determined by NMR. Graphical Abstract ᅟ.

  11. Structural characterization of saturated branched chain fatty acid methyl esters by collisional dissociation of molecular ions generated by electron ionization.

    Science.gov (United States)

    Ran-Ressler, Rinat R; Lawrence, Peter; Brenna, J Thomas

    2012-01-01

    Saturated branched chain fatty acids (BCFA) are present as complex mixtures in numerous biological samples. The traditional method for structure elucidation, electron ionization (EI) mass spectrometry, sometimes does not unambiguously enable assignment of branching in isomeric BCFA. Zirrolli and Murphy (Zirrolli , J. A. , and R. A. Murphy. 1993. Low-energy tandem mass spectrometry of the molecular ion derived from fatty acid methyl esters: a novel method for analysis of branched-chain fatty acids. J. Am. Soc. Mass Spectrom. 4: 223-229.) showed that the molecular ions of four BCFA methyl ester (BCFAME) yield highly characteristic fragments upon collisional dissociation using a triple quadrupole instrument. Here, we confirm and extend these results by analysis using a tabletop 3-D ion trap for activated molecular ion EI-MS/MS to 30 BCFAME. iso-BCFAME produces a prominent ion (30-100% of base peak) for [M-43] (M-C₃H₇), corresponding to the terminal isopropyl moiety in the original iso-BCFAME. Anteiso-FAME yield prominent ions (20-100% of base peak) corresponding to losses on both side of the methyl branch, [M-29] and [M-57], and tend to produce more prominent m/z 115 peaks corresponding to a cyclization product around the ester. Dimethyl and tetramethyl FAME, with branches separated by at least one methylene group, yield fragment on both sides of the sites of methyl branches that are more than 6 C away from the carboxyl carbon. EI-MS/MS yields uniquely specific ions that enable highly confident structural identification and quantification of BCFAME.

  12. Determination of Backbone Amide Hydrogen Exchange Rates of Cytochrome c Using Partially Scrambled Electron Transfer Dissociation Data

    Science.gov (United States)

    Hamuro, Yoshitomo; E, Sook Yen

    2018-05-01

    The technological goal of hydrogen/deuterium exchange-mass spectrometry (HDX-MS) is to determine backbone amide hydrogen exchange rates. The most critical challenge to achieve this goal is obtaining the deuterium incorporation in single-amide resolution, and gas-phase fragmentation may provide a universal solution. The gas-phase fragmentation may generate the daughter ions which differ by a single amino acid and the difference in deuterium incorporations in the two analogous ions can yield the deuterium incorporation at the sub-localized site. Following the pioneering works by Jørgensen and Rand, several papers utilized the electron transfer dissociation (ETD) to determine the location of deuterium in single-amide resolution. This paper demonstrates further advancement of the strategy by determining backbone amide hydrogen exchange rates, instead of just determining deuterium incorporation at a single time point, in combination with a wide time window monitoring. A method to evaluate the effects of scrambling and to determine the exchange rates from partially scrambled HDX-ETD-MS data is described. All parent ions for ETD fragmentation were regio-selectively scrambled: The deuterium in some regions of a peptide ion was scrambled while that in the other regions was not scrambled. The method determined 31 backbone amide hydrogen exchange rates of cytochrome c in the non-scrambled regions. Good fragmentation of a parent ion, a low degree of scrambling, and a low number of exchangeable hydrogens in the preceding side chain are the important factors to determine the exchange rate. The exchange rates determined by the HDX-MS are in good agreement with those determined by NMR. [Figure not available: see fulltext.

  13. Determination of Backbone Amide Hydrogen Exchange Rates of Cytochrome c Using Partially Scrambled Electron Transfer Dissociation Data

    Science.gov (United States)

    Hamuro, Yoshitomo; E, Sook Yen

    2018-03-01

    The technological goal of hydrogen/deuterium exchange-mass spectrometry (HDX-MS) is to determine backbone amide hydrogen exchange rates. The most critical challenge to achieve this goal is obtaining the deuterium incorporation in single-amide resolution, and gas-phase fragmentation may provide a universal solution. The gas-phase fragmentation may generate the daughter ions which differ by a single amino acid and the difference in deuterium incorporations in the two analogous ions can yield the deuterium incorporation at the sub-localized site. Following the pioneering works by Jørgensen and Rand, several papers utilized the electron transfer dissociation (ETD) to determine the location of deuterium in single-amide resolution. This paper demonstrates further advancement of the strategy by determining backbone amide hydrogen exchange rates, instead of just determining deuterium incorporation at a single time point, in combination with a wide time window monitoring. A method to evaluate the effects of scrambling and to determine the exchange rates from partially scrambled HDX-ETD-MS data is described. All parent ions for ETD fragmentation were regio-selectively scrambled: The deuterium in some regions of a peptide ion was scrambled while that in the other regions was not scrambled. The method determined 31 backbone amide hydrogen exchange rates of cytochrome c in the non-scrambled regions. Good fragmentation of a parent ion, a low degree of scrambling, and a low number of exchangeable hydrogens in the preceding side chain are the important factors to determine the exchange rate. The exchange rates determined by the HDX-MS are in good agreement with those determined by NMR. [Figure not available: see fulltext.

  14. Calculated Cross Sections for the Electron Impact Ionization of Molecular Ions

    Science.gov (United States)

    Deutsch, H.; Becker, K.; Defrance, P.; Onthong, U.; Parajuli, R.; Probst, M.; Matt-Leubner, S.; Maerk, T.

    2002-10-01

    We report the results of the application of the semi- classical Deutsch-Märk (DM) formalism to the calculation of the absolute electron-impact ionization cross section of the molecular ions H2+, N2+, O2+, CD+, CO+, CO2+, H3O+, and CH4+ for which experimental data have been reported . Where available, we also compare our calculated cross sections with calculated cross sections using the BEB method of Kim and co-workers. The level of agreement between the experimentally determined and calculated cross section is satisfactory in some cases. In all cases, the calculated cross sections exceed the measured cross sections which is not surprising in view of the experimental complications in measuring ionization cross sections of molecular ions due to the presence of competing channels such as ionization dissociative ionization, and dissociative excitation. Work supported in part by FWF, OEAW, and NASA.

  15. On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2017-09-01

    In terms of the model of stable jellium, self-consistent calculations of spatial distributions of electrons and potentials, as well as of energies of dissociation, cohesion, vacancy formation, electron attachment, and ionization potentials of solid clusters of Mg N , Li N (with N ≤ 254 ) and of clusters containing a vacancy ( N ≥ 12) have been performed. The contribution of a monovacancy to the energy of the cluster and size dependences of its characteristics and of asymptotics have been discussed. Calculations have been performed using a SKIT-3 cluster at Glushkov Institute of Cybernetics, National Academy of Sciences, Ukraine (Rpeak = 7.4 Tflops).

  16. Electron-impact ionization of multicharged ions at ORNL: 1985--1992

    International Nuclear Information System (INIS)

    Gregory, D.C.; Bannister, M.E.

    1994-07-01

    Absolute cross sections are presented in graphs and tables for single ionization of forty-one ions, multiple ionization of four ions, and for dissociation and ionization of two molecular ions by electron impact. This memo is the third in a series of manuscripts summarizing previously published as well as unpublished ionization cross section measurements at ORNL; contents of the two previous memos are also referenced in this work. All work tabulated in this memo involved ion beams generated in the ORNL-ECR ion source and utilized the ORNL electron-ion crossed beams apparatus. Target ions range from atomic number Z = 8 (oxygen) to Z = 92 (uranium) in initial charge states from +1 to +16. Electron impact energies typically range from threshold to 1500 eV

  17. A new apparatus for the study of electron impact fragmentation of molecular clusters

    International Nuclear Information System (INIS)

    Barrett, G; Burgt, P J M van der

    2008-01-01

    This paper reports on the development of a new experiment for the study of electron-impact induced dissociation and fragmentation of molecular clusters and biomolecules and other species solvated in water clusters. The purpose is to look at clusters that are of interest to biophysics, atmospheric physics, and other fields. The experiment consists of a differentially pumped vacuum system, with an expansion chamber to generate a pulsed supersonic beam of clusters, and a collision chamber where the cluster beam intersects with an electron beam. Water clusters can be seeded with biomolecules emerging from a resistively heated oven. Investigation will be possible into both ion yields and long-lived neutral metastable yields produced by electron-impact fragmentation of relevant clusters and biomolecules

  18. Cross-section measurements for the fragmentation of CHClF{sub 2} by electron impact

    Energy Technology Data Exchange (ETDEWEB)

    Sigaud, L; Ferreira, Natalia; Wolff, W; Santos, A C F dos; Montenegro, E C [Instituto de FIsica, Universidade Federal do Rio de Janeiro, PO 68528, 21941-972 Rio de Janeiro, RJ (Brazil); De Jesus, V L B; Menezes, R S [Instituto Federal de Educacao, Ciencia e Tecnologia do Rio de Janeiro (IFRJ), Campus Nilopolis, R. Lucio Tavares 1045, 26530-060 Nilopolis, RJ (Brazil); De Barros, A L F [CEFET/RJ, Av. Maracana 229, 20271-110 Rio de Janeiro, RJ (Brazil); Rocha, A B [Instituto de QuImica, Universidade Federal do Rio de Janeiro, Cidade Universitaria-Ilha do Fundao, 21941-614 Rio de Janeiro, RJ (Brazil); Shah, M B, E-mail: lucas@if.ufrj.b [School of Maths and Physics, The Queen' s University of Belfast, University Road. Belfast, BT7 1NN (United Kingdom)

    2010-05-28

    CFC compounds present in the upper atmosphere have a significant effect on the environment, strongly contributing to the increase of the hole in the ozone layer. Recent studies show that low-energy electron impact is an important process in the dissociation of these molecules, creating atomic chlorine, which breaks down ozone molecules. In this work, the CHClF{sub 2} fragmentation by electron impact in the 40-400 eV energy range is measured. Total and partial cross sections have been obtained, showing the predominance of the release of neutral chlorine, which amounts to around 60% of the total yield. There is a strong indication that this chlorine is being released as a result of the ionization of electrons from both chlorine and fluorine orbitals.

  19. Electron Impact Ionization of C60

    International Nuclear Information System (INIS)

    Duenser, B.; Lezius, M.; Scheier, P.; Deutsch, H.; Maerk, T.D.

    1995-01-01

    Absolute partial and total cross sections for the electron impact ionization of C 60 have been measured using a novel approach for the absolute calibration. The results obtained reveal not only an anomalous large parent ion cross section (as compared to the other ionization channels), but also anomalies for the production of multiply charged parent and fragment ions. This special behavior has its origin in the specific electronic and geometric structure of C 60 . Semiclassical calculations for singly charged ions support the measured data

  20. Direct observation of dislocation dissociation and Suzuki segregation in a Mg–Zn–Y alloy by aberration-corrected scanning transmission electron microscopy

    International Nuclear Information System (INIS)

    Yang Zhiqing; Chisholm, Matthew F.; Duscher, Gerd; Ma Xiuliang; Pennycook, Stephen J.

    2013-01-01

    Crystal defects in a plastically deformed Mg–Zn–Y alloy have been studied on the atomic scale using aberration-corrected scanning transmission electron microscopy, providing important structural data for understanding the material’s deformation behavior and strengthening mechanisms. Atomic scale structures of deformation stacking faults resulting from dissociation of different types of dislocations have been characterized experimentally, and modeled. Suzuki segregation of Zn and Y along stacking faults formed through dislocation dissociation during plastic deformation at 300 °C is confirmed experimentally on the atomic level. The stacking fault energy of the Mg–Zn–Y alloy is evaluated to be in the range of 4.0–10.3 mJ m −2 . The newly formed nanometer-wide stacking faults with their Zn/Y segregation in Mg grains play an important role in the superior strength of this alloy at elevated temperatures.

  1. The formation of electronically excited fragments by the electron impact of furan and related five-membered heterocycles

    International Nuclear Information System (INIS)

    Tokue, Ikuo; Ikarashi, Masami; Takizawa, Sadachika; Ito, Yoshio

    1983-01-01

    In the wavelength region of 200-600 nm, photoemissions from electronically excited H, CH, C 2 , and CS (only from thiophene and tetrahydrothiophene) were observed when furan, tetrahydrofuran, thiophene, and tetrahydrothiophene were excited by electron impact (0-70 eV). Hydrogen atoms (n = 4) and CH(A 2 Δ) radicals were produced from these five-membered heterocycles via single collision excitations, while CS(A 1 PI) radicals from thiophene and tetrahydrothiophene were partly formed in secondary processes. The appearance potentials for the hydrogen Balmer β and the CH(A 2 Δ-X 2 PI) bands from these five-membered heterocycles are determined, and the dissociation processes forming H(n = 4) and CH(A) are discussed. (author)

  2. Toward a suitable structural analysis of gene delivery carrier based on polycationic carbohydrates by electron transfer dissociation tandem mass spectrometry

    International Nuclear Information System (INIS)

    Przybylski, Cédric; Benito, Juan M.; Bonnet, Véronique; Mellet, Carmen Ortiz; García Fernández, José M.

    2016-01-01

    Polycationic carbohydrates represent an attractive class of biomolecules for several applications and particularly as non viral gene delivery vectors. In this case, the establishment of structure-biological activity relationship requires sensitive and accurate characterization tools to both control and achieve fine structural deciphering. Electrospray-tandem mass spectrometry (ESI-MS/MS) appears as a suitable approach to address these questions. In the study herein, we have investigated the usefulness of electron transfer dissociation (ETD) to get structural data about five polycationic carbohydrates demonstrated as promising gene delivery agents. A particular attention was paid to determine the influence of charge states as well as both fluoranthene reaction time and supplementary activation (SA) on production of charge reduced species, fragmentation yield, varying from 2 to 62%, as well as to obtain the most higher both diversity and intensity of fragments, according to charge states and targeted compounds. ETD fragmentation appeared to be mainly directed toward pending group rather than carbohydrate cyclic scaffold leading to a partial sequencing for building blocks when amino groups are close to carbohydrate core, but allowing to complete structural deciphering of some of them, such as those including dithioureidocysteaminyl group which was not possible with CID only. Such findings clearly highlight the potential to help the rational choice of the suitable analytical conditions, according to the nature of the gene delivery molecules exhibiting polycationic features. Moreover, our ETD-MS/MS approach open the way to a fine sequencing/identification of grafted groups carried on various sets of oligo-/polysaccharides in various fields such as glycobiology or nanomaterials, even with unknown or questionable extraction, synthesis or modification steps. - Highlights: • The first ETD-MS/MS characterization of polycationic carbohydrate based non-viral gene delivery

  3. Toward a suitable structural analysis of gene delivery carrier based on polycationic carbohydrates by electron transfer dissociation tandem mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Przybylski, Cédric, E-mail: cedric.przybylski@upmc.fr [Université d’Evry-Val-d’Essonne, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, CNRS UMR 8587, Bâtiment Maupertuis, Bld F. Mitterrand, F-91025 Evry (France); Benito, Juan M. [Instituto de Investigaciones Químicas (IIQ), CSIC−Universidad de Sevilla, Américo Vespucio 49, Isla de la Cartuja, E-41092 Sevilla (Spain); Bonnet, Véronique [Université de Picardie Jules Verne, Laboratoire de Glycochimie, des Antimicrobiens et des Agroressources, CNRS UMR 7378, 80039 Amiens (France); Mellet, Carmen Ortiz [Departamento de Química Orgánica, Facultad de Química, Universidad de Sevilla, E-41012 Sevilla (Spain); García Fernández, José M. [Instituto de Investigaciones Químicas (IIQ), CSIC−Universidad de Sevilla, Américo Vespucio 49, Isla de la Cartuja, E-41092 Sevilla (Spain)

    2016-12-15

    Polycationic carbohydrates represent an attractive class of biomolecules for several applications and particularly as non viral gene delivery vectors. In this case, the establishment of structure-biological activity relationship requires sensitive and accurate characterization tools to both control and achieve fine structural deciphering. Electrospray-tandem mass spectrometry (ESI-MS/MS) appears as a suitable approach to address these questions. In the study herein, we have investigated the usefulness of electron transfer dissociation (ETD) to get structural data about five polycationic carbohydrates demonstrated as promising gene delivery agents. A particular attention was paid to determine the influence of charge states as well as both fluoranthene reaction time and supplementary activation (SA) on production of charge reduced species, fragmentation yield, varying from 2 to 62%, as well as to obtain the most higher both diversity and intensity of fragments, according to charge states and targeted compounds. ETD fragmentation appeared to be mainly directed toward pending group rather than carbohydrate cyclic scaffold leading to a partial sequencing for building blocks when amino groups are close to carbohydrate core, but allowing to complete structural deciphering of some of them, such as those including dithioureidocysteaminyl group which was not possible with CID only. Such findings clearly highlight the potential to help the rational choice of the suitable analytical conditions, according to the nature of the gene delivery molecules exhibiting polycationic features. Moreover, our ETD-MS/MS approach open the way to a fine sequencing/identification of grafted groups carried on various sets of oligo-/polysaccharides in various fields such as glycobiology or nanomaterials, even with unknown or questionable extraction, synthesis or modification steps. - Highlights: • The first ETD-MS/MS characterization of polycationic carbohydrate based non-viral gene delivery

  4. Electron impact phenomena and the properties of gaseous ions

    CERN Document Server

    Field, F H; Massey, H S W; Brueckner, Keith A

    1970-01-01

    Electron Impact Phenomena and the Properties of Gaseous Ions, Revised Edition deals with data pertaining to electron impact and to molecular gaseous ionic phenomena. This book discusses electron impact phenomena in gases at low pressure that involve low-energy electrons, which result in ion formation. The text also describes the use of mass spectrometers in electron impact studies and the degree of accuracy obtained when measuring electron impact energies. This book also reviews relatively low speed electrons and the transitions that result in the ionization of the atomic system. This text the

  5. Strong-field dissociation dynamics

    International Nuclear Information System (INIS)

    DiMauro, L.F.; Yang, Baorui.

    1993-01-01

    The strong-field dissociation behavior of diatomic molecules is examined under two distinctive physical scenarios. In the first scenario, the dissociation of the isolated hydrogen and deuterium molecular ions is discussed. The dynamics of above-threshold dissociation (ATD) are investigated over a wide range of green and infrared intensities and compared to a dressed-state model. The second situation arises when strong-field neutral dissociation is followed by ionization of the atomic fragments. The study results in a direct measure of the atomic fragment's ac-Stark shift by observing the intensity-dependent shifts in the electron or nuclear fragment kinetic energy. 8 figs., 14 refs

  6. A multivariate relationship for the impact sensitivities of energetic N-nitrocompounds based on bond dissociation energy.

    Science.gov (United States)

    Li, Jinshan

    2010-02-15

    The ZPE-corrected N-NO(2) bond dissociation energies (BDEs(ZPE)) of a series of model N-nitrocompounds and typical energetic N-nitrocompounds have been calculated using density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE(ZPE) is similar to the B3PW91 but is less than the UB3P86 and that for both UB3P86 and UB3PW91 methods the 6-31G(**) calculated BDE(ZPE) is close to the 6-31++G(**). For the series of model N-nitrocompounds it is drawn from the NBO analysis that at the UB3LYP/6-31G(**) level the order of BDE(ZPE) is not only in line with that of bond order but also with that of the energy gap between N-NO(2) bond and antibond orbitals. For the typical energetic N-nitrocompounds the impact sensitivity is strongly related to the BDE(ZPE) indeed, and based on the BDEs(ZPE) calculated at different density functional theory levels this work has established a good multivariate correlation of impact sensitivity with molecular parameters, which provides a method to address the sensitivity problem.

  7. Relativistic theory of electron-impact ionization

    International Nuclear Information System (INIS)

    Rosenberg, Leonard

    2010-01-01

    A relativistic version of an earlier, non-relativistic, formulation of the theory of ionization of an atomic system by electron impact is presented. With a time-independent resolvent operator taken as the basis for the dynamics, a wave equation is derived for a system with open channels consisting of two positive-energy electrons in an external field generated by the residual ion. Virtual intermediate states can be accounted for by the effective Hamiltonian that appears in the wave equation and which in principle may be constructed perturbatively. The asymptotic form of the wavefunction, modified by the effects of the long-range Coulomb interactions of the two electrons in the external field, is derived. These electrons are constrained, by projection operators which appear naturally in the theory, to propagate in positive-energy states only. The long-range Coulomb effects take the form of phase factors similar to those that are found in the non-relativistic version of the theory. With the boundary conditions established, an integral identity for the ionization amplitude is derived, and used to set up a distorted-wave Born expansion for the transition amplitude involving Coulomb-modified propagating waves.

  8. Application of R-matrix theory to resonant reactive electron-molecule scattering: Vibrational excitation and dissociative attachment of N2 and F2

    International Nuclear Information System (INIS)

    Wong, C.F.; Light, J.C.

    1984-01-01

    Based on the R-matrix approach of Schneider et al. [J. Phys. B 12, L 365 (1979)] to reactive electron-molecule scattering, a new propagative R-matrix method (PRMM) is presented which is more appropriate for polyatomic systems. The new method should be useful in other calculations where complicated integrals need to be propagated. We also introduce an effective R-matrix model (ERMM) in which the usual resonance parameters (potential and width) can be used as input in model R-matrix calculations. The PRMM and ERMM have been applied to the electron-N 2 system and the electron-F 2 system. The results agree very well with previous calculations for both vibrationally inelastic scattering and dissociative attachment when identical potentials and parameters are used

  9. Electron impact excitation of copper atoms

    International Nuclear Information System (INIS)

    Stumpf, B.J.

    1993-01-01

    The optical excitation function method has been used in a crossed atom and electron beam arrangement to measure the electron impact cross section of the copper 4 2 P → 4 2 S resonance lines (324.8, 327.4 nm) from threshold (3.8 eV) to 8 eV. Relative experimental cross section data are normalized at an energy of 1000 eV with respect to first Born theory that includes the 4 2 S → 4 2 P resonance transition with an oscillator strength of 0.652 and cascading from the (3d 10 nd) 2 D states with n = 4, hor-ellipsis 10. The measured Cu 4 2 S 4 → 4 2 P cross section is compared with recent theoretical calculations in close-coupling approximation. Very good agreement is found with the ten-state close-coupling theory of Scheibner

  10. Electron and ion angular distributions in resonant dissociative photoionization of H{sub 2} and D{sub 2} using linearly polarized light

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, Jorge; MartIn, Fernando [Departamento de Quimica C-9, Universidad Autonoma de Madrid, 28049 Madrid (Spain)], E-mail: fernando.martin@uam.es

    2009-04-15

    We have evaluated fully differential electron angular distributions in H{sub 2} and D{sub 2} dissociative photoionization by using linearly polarized light of 20, 27 and 33 eV. At 20 eV, the distributions exhibit simple p-wave patterns, which is the signature of direct ionization through the X{sup 2}{sigma}{sub g}{sup +}(1s{sigma}{sub g}) channel. At 27 eV, where the Q{sub 1} autoionizing states are populated, we observe a similar pattern, except when the molecule is oriented perpendicularly to the polarization direction and the energy of the ejected electron is small. In contrast, at 33 eV, autoionization from the Q{sub 1} and Q{sub 2} states leads to interferences between the X{sup 2}{sigma}{sub g}{sup +}(1s{sigma}{sub g}) and {sup 2}{sigma}{sub u}{sup +}(2p{sigma}{sub u}) ionization channels that result in a strong asymmetry of the electron angular distributions along the molecular axis. This asymmetry changes rapidly with the energy of the ejected electron. Electron angular distributions integrated over all possible molecular orientations or ion angular distributions integrated over electron emission angle show no reminiscence of the above phenomena, but the corresponding asymmetry parameters dramatically change with electron and ion energies in the region of autoionizing states.

  11. Exciton-dissociation and charge-recombination processes in pentacene/C60 solar cells: theoretical insight into the impact of interface geometry.

    Science.gov (United States)

    Yi, Yuanping; Coropceanu, Veaceslav; Brédas, Jean-Luc

    2009-11-04

    The exciton-dissociation and charge-recombination processes in organic solar cells based on pentacene/C(60) heterojunctions are investigated by means of quantum-mechanical calculations. The electronic couplings and the rates of exciton dissociation and charge recombination have been evaluated for several geometrical configurations of the pentacene/C(60) complex, which are relevant to bilayer and bulk heterojunctions. The results suggest that, irrespective of the actual pentacene-fullerene orientation, both pentacene-based and C(60)-based excitons are able to dissociate efficiently. Also, in the case of parallel configurations of the molecules at the pentacene/C(60) interface, the decay of the lowest charge-transfer state to the ground state is calculated to be very fast; as a result, it can compete with the dissociation process into mobile charge carriers. Since parallel configurations are expected to be found more frequently in bulk heterojunctions than in bilayer heterojunctions, the performance of pentacene/C(60) bulk-heterojunction solar cells is likely to be more affected by charge recombination than that of bilayer devices.

  12. Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C 60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry

    KAUST Repository

    Yi, Yuanping

    2009-11-04

    The exciton-dissociation and charge-recombination processes in organic solar cells based on pentacene/C60 heterojunctions are investigated by means of quantum-mechanical calculations. The electronic couplings and the rates of exciton dissociation and charge recombination have been evaluated for several geometrical configurations of the pentacene/C60 complex, which are relevant to bilayer and bulk heterojunctions. The results suggest that, irrespective of the actual pentacene-fullerene orientation, both pentacene-based and C60-based excitons are able to dissociate efficiently. Also, in the case of parallel configurations of the molecules at the pentacene/C60 interface, the decay of the lowest charge-transfer state to the ground state is calculated to be very fast; as a result, it can compete with the dissociation process into mobile charge carriers. Since parallel configurations are expected to be found more frequently in bulk heterojunctions than in bilayer heterojunctions, the performance of pentacene/C60 bulk-heterojunction solar cells is likely to be more affected by charge recombination than that of bilayer devices. © 2009 American Chemical Society.

  13. Neural complexity, dissociation, and schizophrenia

    Czech Academy of Sciences Publication Activity Database

    Bob, P.; Šusta, M.; Chládek, Jan; Glaslová, K.; Fedor-Ferybergh, P.

    2007-01-01

    Roč. 13, č. 10 (2007), HY1-5 ISSN 1234-1010 Institutional research plan: CEZ:AV0Z20650511 Keywords : neural complexity * dissociation * schizophrenia Subject RIV: FH - Neurology Impact factor: 1.607, year: 2007

  14. Electron-impact excitation of Zn II

    International Nuclear Information System (INIS)

    Msezane, A.Z.; Henry, R.J.W.

    1982-01-01

    Collision strengths are calculated for excitation of Zn II from the 4s ground state to excited states 4p, 3d 9 4s 2 , 5s, and 4d in a five-state close-coupling approximation for the electron-impact energy range 15 5 3d 10 4s 2 in a two-state close-coupling approximation for the same energy range. Accurate target functions are used in the expansion. Very good agreement with measurements of absolute emission cross sections of Rogers et al. is obtained for energy region 15< E<100 eV, when cascade contributions are included. Poorer agreement is obtained with experiment for excitation of the 5s state, owing to sensitivities in the close-coupling approximation

  15. Electron-impact ionization of Mo+

    International Nuclear Information System (INIS)

    Ludlow, J.A.; Loch, S.D.; Pindzola, M.S.

    2005-01-01

    The electron-impact direct ionization cross section for Mo + is calculated using both nonperturbative close-coupling and perturbative distorted-wave methods. When distorted-wave calculations for 4d 5 →4d 4 direct ionization are added to distorted-wave calculations for 4p→nl excitation-autoionization, the experimental measurements are found to be 60% lower than the theoretical predictions. Inclusion of nonperturbative three-body Coulomb effects, present in time-dependent close-coupling calculations, are found to reduce the distorted-wave 4d 5 →4d 4 direct ionization cross section by 25%. This is by far the largest reduction yet seen when comparing the two methods for direct subshell ionization of an atomic positive ion in the ground state. However, when the close-coupling calculations for 4d 5 →4d 4 direct ionization are added to distorted-wave calculations for 4p→nl excitation-autoionization, the experimental measurements are still 45% lower than the theoretical predictions. Although we further investigate correlation effects in the initial target state and term-dependent potential effects in the ejected electron state in an attempt to understand the small magnitude of the experimental measurements, the discrepancy between theory and experiment remains unexplained

  16. A Survey of Electron Impact Cross-Sections for Halogens and Halogen Compounds of Interest to Plasma Processing

    Science.gov (United States)

    Sharma, S. P.; Rao, M. V. V. S.; Arnold, James O. (Technical Monitor)

    1998-01-01

    Published electron impact cross section data on halogens Cl2, F2, and halogen containing compounds such as Cx Fy, HCl, Cx Cly Fz are reviewed and critically evaluated based on the information provided by various researchers. The present work reports data on electron impact excitation, ionization, dissociation, electron attachment, electron detachment, and photo detachment. Elastic scattering cross sections and data on bulk properties such as diffusion coefficients in various background gases are also evaluated. Since some of the cross sectional data is derived from indirect measurements such as drift velocity, care has been taken to reconcile the differences among the reported data with due attention to the measurement technique. In conclusion, the processes with no or very limited amount of data and questionable set of data are identified and recommendation for further research direction is made.

  17. Dissociative electron attachment to methyl chloride: A quasi-diatomic potential curve for the fragmentation of the metastable CH3Cl- anion

    International Nuclear Information System (INIS)

    Mach, P.; Urban, J.; Staemmler, V.

    2009-01-01

    Potential energy curves have been calculated for the dissociation of the neutral CH 3 Cl molecule and its negative ion into CH 3 + Cl and CH 3 +Cl - , respectively. The neutral molecule and the anion could be treated by means of standard wave function based quantum chemical ab initio methods for C-Cl distances larger than about 2.4 A, where CH 3 Cl - is a stable anion. In the present calculation MP3 and CCSD(T) were employed. At shorter C-Cl distances the CH 3 Cl - anion is only metastable and cannot be treated by such methods. We have applied a stabilization scheme, first proposed by Nestmann and Peyerimhoff, to stabilize the metastable anion by adding extra positive charges to the molecule. By this trick it was possible to generate the resonance energy E res and width Γ as functions of the C-Cl distance in the resonance regime between 1.5 and 2.5 A. The calculated values for the threshold energy E thresh and the exothermicity ΔE 0 of the DEA (dissociative electron attachment) process are in very good agreement with experiment; the vertical attachment energy (VAE) is smaller than its experimental counterpart

  18. Ellipsometry and energy characterization of the electron impact polymerization in the range 0–20 eV

    International Nuclear Information System (INIS)

    Zyn, V.I.

    2016-01-01

    The electron impact polymerization of adsorbed vapors of a hydrocarbon vacuum oil with molecular mass 450 Da (C 32 H 66 ) has been studied in-situ in the range 0–20 eV using ellipsometry and a servo system with the Kelvin's vibrating probe. This allowed registering at the same time the two energy-dependent characteristics (spectra) of the process: the film growth rate and the electrical potential of the irradiated surface. The first spectrum has two resonance maxima near 2.5 and 9.5 eV while the surface potential has only one weak extremum near 9.5 eV. The first growth rate peak at 2.5 eV was connected with a creation of radicals through a resonant process of the dissociative electron attachment and beginning polymerization. The peaks at 9.5 eV in both the spectra mean accelerating polymerization and decreasing surface charge owing to simultaneous birth of highly active radicals and free electrons. The single resonant process controlling both the processes simultaneously is the dissociative attachment of an electron to an anti-bonding molecular orbital, almost the same as at the 2.5 eV but differing by deeper decomposition of the transient anion, among the products of which are now not the radicals only but also free electrons. The kinetic curves obtained in pulsed regimes of the electron bombardment were qualitatively identical for different precursors and were used for calculations of cross sections of these processes. - Highlights: • Obtaining spectra of activated polymerization using ellipsometry and Kelvin probe. • Identified: two resonant and one non-resonant mechanisms of the activation. • The resonances are due to the action of the dissociative electron attachment. • Kinetics of transient processes in adsorbed layer under 20 eV pulsed electron beam.

  19. Dissociation Energies of Diatomic Molecules

    International Nuclear Information System (INIS)

    Qun-Chao, Fan; Wei-Guo, Sun

    2008-01-01

    Molecular dissociation energies of 10 electronic states of alkali molecules of KH, 7 LiD, 7 LiH, 6 LiH, NaK, NaLi and NaRb are studied using the highest three accurate vibrational energies of each electronic state, and an improved parameter-free analytical formula which is obtained starting from the LeRoy–Bernstein vibrational energy expression near the dissociation limit. The results show that as long as the highest three vibrational energies are accurate, the current analytical formula will give accurate theoretical dissociation energies D e theory , which are in excellent agreement with the experimental dissociation energies D e expt . (atomic and molecular physics)

  20. Methane dissociation on the steps and terraces of Pt(211) resolved by quantum state and impact site

    Science.gov (United States)

    Chadwick, Helen; Guo, Han; Gutiérrez-González, Ana; Menzel, Jan Paul; Jackson, Bret; Beck, Rainer D.

    2018-01-01

    Methane dissociation on the step and terrace sites of a Pt(211) single crystal was studied by reflection absorption infrared spectroscopy (RAIRS) at a surface temperature of 120 K. The C—H stretch RAIRS signal of the chemisorbed methyl product species was used to distinguish between adsorption on step and terrace sites allowing methyl uptake to be monitored as a function of incident kinetic energy for both sites. Our results indicate a direct dissociation mechanism on both sites with higher reactivity on steps than on terraces consistent with a difference in an activation barrier height of at least 30 kJ/mol. State-specific preparation of incident CH4 with one quantum of antisymmetric (ν3) stretch vibration further increases the CH4 reactivity enabling comparison between translational and vibrational activation on both steps and terraces. The reaction is modeled with first principles quantum theory that accurately describes dissociative chemisorption at different sites on the surface.

  1. Loss of ammonia during electron-transfer dissociation of deuterated peptides as an inherent gauge of gas-phase hydrogen scrambling

    DEFF Research Database (Denmark)

    Rand, Kasper D; Zehl, Martin; Jensen, Ole Nørregaard

    2010-01-01

    detected by a depletion of deuterium when deuterated ammonia is lost from peptides during ETD. This straightforward method requires no modifications to the experimental workflow and has the great advantage that the occurrence of hydrogen scrambling can be directly detected in the actual peptides analyzed......The application of electron-transfer dissociation (ETD) to obtain single-residue resolution in hydrogen exchange-mass spectrometry (HX-MS) experiments has recently been demonstrated. For such measurements, it is critical to ensure that the level of gas-phase hydrogen scrambling is negligible. Here...... we utilize the abundant loss of ammonia upon ETD of peptide ions as a universal reporter of positional randomization of the exchangeable hydrogens (hydrogen scrambling) during HX-ETD experiments. We show that the loss of ammonia from peptide ions proceeds without depletion of deuterium when employing...

  2. Fragmentation of cluster ions produced by electron impact ionization

    International Nuclear Information System (INIS)

    Parajuli, R.

    2001-12-01

    dissociation of dimer ions has also been analyzed. For these small systems there is no longer vibrational predissociation causing the metastable decay on the μs time scale but electronic predissociation is operative. The shape of the MIKE fragment ion peaks is in this case no longer Gaussian but consists of different components, which are either Gaussian or flat topped. In order to assign these measured quite different and very characteristic KERD to decay reactions of specific states of the various dimer ions our experimental findings are compared with calculated potential energy curves in the case of argon dimer ions. Besides statistically driven monomer evaporation, metastable fragmentation of mass selected neon cluster ions, produced by electron impact ionization of a neutral cluster beam under conditions that lead to isolated electronically excited species (excitons) within the cluster was analyzed too. Metastable fractions for parent ions up to Ne 2 0 + have been determined. The total kinetic energy release derived from the width of fragment ion peaks for the exciton driven metastable decay exceeds the value obtained for statistically driven monomer evaporation reactions by at least an order of magnitude. Following up the work on rare gas clusters ions, measurements on metastable fractions and kinetic energy release distribution to N 2 and O 2 cluster and dimer ions have been performed. From the data of average kinetic energy release the binding energies of the decaying cluster ions have been calculated using finite heat bath theory for large stoichiometric N 2 and O 2 clusters ions. The binding energies values are in fair agreement with previous results based on gas phase ion equilibria measurements and the corresponding bulk value. A composite MIKE-peak is observed in the case of N2 dimer ions while the MIKE-peak of O 2 dimer consists of two Gaussian peaks. Moreover, decay reactions involving O 2 and O 3 evaporation from odd numbered oxygen cluster ions have also been

  3. Electron impact ionization-excitation of Helium

    Science.gov (United States)

    Ancarani, Lorenzo Ugo; Gomez, A. I.; Gasaneo, G.; Mitnik, D. M.; Ambrosio, M. J.

    2016-09-01

    We calculate triple differential cross sections (TDCS) for the process of ionization-excitation of Helium by fast electron impact in which the residual ion is left in the n =2 excited state. We chose the strongly asymmetric kinematics used in the experiment performed by Dupré et al.. In a perturbative scheme, for high projectile energies the four-body problem reduces to a three-body one and, within that framework, we solve the time- independent Schrödinger equation with a Sturmian approach. The method, based on Generalized Sturmian Functions (GSF), is employed to obtain the initial ground state of Helium, the single-continuum state and the scattering wave function; for each of them, the GSF basis is constructed with the corresponding adequate asymptotic conditions. Besides, the method presents the following advantage: the scattering amplitudes can be extracted directly in the asymptotic region of the scattering solution, and thus the TDCS can be obtained without requiring a matrix element evaluation.

  4. Lead-Free Electronics: Impact for Space Electronics

    Science.gov (United States)

    Sampson, Michael J.

    2010-01-01

    Pb is used as a constituent in solder alloys used to connect and attach electronic parts to printed wiring boards (PWBs). Similar Pbbearing alloys are electroplated or hot dipped onto the terminations of electronic parts to protect the terminations and make them solderable. Changing to Pb-free solders and termination finishes has introduced significant technical challenges into the supply chain. Tin/lead (Sn/Pb) alloys have been the solders of choice for electronics for more than 50 years. Pb-free solder alloys are available but there is not a plug-in replacement for 60/40 or 63/37 (Sn/Pb) alloys, which have been the industry workhorses.

  5. Electron-impact cross sections of Ne

    International Nuclear Information System (INIS)

    Tsurubuchi, S.; Arakawa, K.; Kinokuni, S.; Motohashi, K.

    2000-01-01

    Electron-impact absolute emission cross sections were measured for the 3p→3s transitions of Ne. Excitation functions of the 3s→2p first resonance lines were measured in the energy range from the threshold to 1000 eV by a polarization-free optical method and relative cross sections were normalized to the absolute values, (41.0±5.4)x10 -19 cm 2 for the 73.6 nm line and (7.1±1.0)x10 -19 cm 2 for the 74.4 nm line, which were determined at 500 eV. The integrated level-excitation cross sections of Suzuki et al for the 1s 2 and 1s 4 levels were combined with the corresponding 3p→3s cascade cross sections obtained in this paper to give absolute emission cross sections for the resonance lines. The level-excitation cross sections of the 1s 2 and 1s 4 states in Paschen notation were determined from the threshold to 1000 eV by subtracting 3p→3s cascade cross sections from the corresponding 3s→2p emission cross sections of the resonance lines. A large cascade contribution is found in the emission cross section of the resonance lines. It is 28.5% for the 73.6 nm line and 49.6% for the 74.4 nm line at 40 eV, and 17.0 and 61.8%, respectively, at 300 eV. (author)

  6. Global functioning and disability in dissociative disorders.

    Science.gov (United States)

    Mueller-Pfeiffer, Christoph; Rufibach, Kaspar; Perron, Noelle; Wyss, Daniela; Kuenzler, Cornelia; Prezewowsky, Cornelia; Pitman, Roger K; Rufer, Michael

    2012-12-30

    Dissociative disorders are frequent comorbid conditions of other mental disorders. Yet, there is controversy about their clinical relevance, and little systematic research has been done on how they influence global functioning. Outpatients and day care patients (N=160) of several psychiatric units in Switzerland were assessed with the Structured Clinical Interview for Diagnostic and Statistical Manual of Mental Disorders (DSM)-IV Axis I Disorders, Structured Clinical Interview for DSM-IV Dissociative Disorders, Global Assessment of Functioning Scale, and World Health Organization Disability Assessment Schedule-II. The association between subjects with a dissociative disorder (N=30) and functional impairment after accounting for non-dissociative axis I disorders was evaluated by linear regression models. We found a proportion of 18.8% dissociative disorders (dissociative amnesia=0%, dissociative fugue=0.6%, depersonalization disorder=4.4%, dissociative identity disorder=7.5%, dissociative disorder-not-otherwise-specified=6.3%) across treatment settings. Adjusted for other axis I disorders, subjects with a comorbid dissociative identity disorder or dissociative disorder-not-otherwise-specified had a median global assessment of functioning score that was 0.86 and 0.88 times, respectively, the score of subjects without a comorbid dissociative disorder. These findings support the hypothesis that complex dissociative disorders, i.e., dissociative identity disorder and dissociative disorder-not-otherwise-specified, contribute to functional impairment above and beyond the impact of co-existing non-dissociative axis I disorders, and that they qualify as "serious mental illness". Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

  7. The impact of an electronic clinical decision support for pulmonary ...

    African Journals Online (AJOL)

    State-of-the-art electronic radiology workflow can provide clinical decision support (CDS) for specialised imaging requests, but there has been limited work on the clinical impact of CDS in PE, particularly in resource-constrained environments. Objective. To determine the impact of an electronic CDS for PE on the efficiency ...

  8. Studies towards the understanding of the effects of ionizing radiations at the molecular scale (20-150 keV H+/H + He Collisions; dissociative electron attachment to water)

    International Nuclear Information System (INIS)

    Coupier, B.

    2005-11-01

    This work comes within the scope of recent studies towards a better understanding of the effect of ionizing radiation at the molecular scale on biological systems. It is composed of two parts. The first one presents a new set of coincidence measurements of cross sections for the impact of protons or hydrogen atoms on helium in the energy range 20-150 keV of interest for the radiation biology. It is an archetypical system of interest for the theoreticians and there exists only a few studies on the impact of hydrogen atoms on helium. This study with helium was also motivated for the sake of performing a general test of functioning of the apparatus before investigating more complicated systems. Similar studies were then performed by replacing helium with water and biological molecules of relevance (Uracil, Thymine...) as target. This constitutes a study of direct effects of fast ionizing radiations on molecules of biological interest. The second part of the thesis deals with another type of ionizing radiations which can be seen as indirect effects of the first fast ionizing radiations studied in the first part. Low energy electrons emission in the energy range 1 to 16 eV follows the bombardment of the matter by swift protons/hydrogen atoms; these electrons have in turn an ionizing influence on the environment. A review of the dissociative electron attachment to water was undertaken motivated by the existing discrepancies between old studies on the same subject. A special attention was given to the problem of high energy kinetic ion discrimination in the trochoidal monochromator used for this work. (author)

  9. Studies towards the understanding of the effects of ionizing radiations at the molecular scale (20-150 keV H{sup +}/H + He Collisions; dissociative electron attachment to water)

    Energy Technology Data Exchange (ETDEWEB)

    Coupier, B

    2005-11-15

    This work comes within the scope of recent studies towards a better understanding of the effect of ionizing radiation at the molecular scale on biological systems. It is composed of two parts. The first one presents a new set of coincidence measurements of cross sections for the impact of protons or hydrogen atoms on helium in the energy range 20-150 keV of interest for the radiation biology. It is an archetypical system of interest for the theoreticians and there exists only a few studies on the impact of hydrogen atoms on helium. This study with helium was also motivated for the sake of performing a general test of functioning of the apparatus before investigating more complicated systems. Similar studies were then performed by replacing helium with water and biological molecules of relevance (Uracil, Thymine...) as target. This constitutes a study of direct effects of fast ionizing radiations on molecules of biological interest. The second part of the thesis deals with another type of ionizing radiations which can be seen as indirect effects of the first fast ionizing radiations studied in the first part. Low energy electrons emission in the energy range 1 to 16 eV follows the bombardment of the matter by swift protons/hydrogen atoms; these electrons have in turn an ionizing influence on the environment. A review of the dissociative electron attachment to water was undertaken motivated by the existing discrepancies between old studies on the same subject. A special attention was given to the problem of high energy kinetic ion discrimination in the trochoidal monochromator used for this work. (author)

  10. Modified Sternglass theory for the emission of secondary electrons by fast-electron impact

    International Nuclear Information System (INIS)

    Suszcynsky, D.M.; Borovsky, J.E.

    1992-01-01

    The Sternglass theory [Sternglass, Phys. Rev. 108, 1 (1957)] for fast-ion-induced secondary-electron emission from metals has been modified to predict the secondary-electron yield from metals impacted by energetic (several keV to about 200 keV) electrons. The primary modification of the theory accounts for the contribution of the backscattered electrons to the production of secondary electrons based on a knowledge of the backscattered-electron energy distribution. The modified theory is in reasonable agreement with recent experimental data from gold targets in the 6--30-keV electron energy range

  11. Dissociative symptomatology in cancer patients

    Science.gov (United States)

    Civilotti, Cristina; Castelli, Lorys; Binaschi, Luca; Cussino, Martina; Tesio, Valentina; Di Fini, Giulia; Veglia, Fabio; Torta, Riccardo

    2015-01-01

    Introduction: The utilization of the post-traumatic stress disorder (PTSD) diagnostic spectrum is currently being debated to categorize psychological adjustment in cancer patients. The aims of this study were to: (1) evaluate the presence of cancer-related traumatic dissociative symptomatology in a sample of cancer patients; (2) examine the correlation of cancer-related dissociation and sociodemographic and medical variables, anxiety, depression, and post-traumatic stress symptomatology; (3) investigate the predictors of cancer-related dissociation. Methods: Ninety-two mixed cancer patients (mean age: 58.94, ds = 10.13) recruited from two hospitals in northern Italy were administered a questionnaire on sociodemographic and medical characteristics, the Karnofsky Scale to measure the level of patient activity and medical care requirements, the Hospital Anxiety and Depression Scale (HADS) to evaluate the presence of anxiety and depression, the Impact of Event Scale Revised (IES-R) to assess the severity of intrusion, avoidance, and hypervigilance, and the Peritraumatic Dissociative Experiences Questionnaire (PDEQ) to quantify the traumatic dissociative symptomatology. Results: 31.5% of participants report a PDEQ score above the cutoff. The results indicated that dissociative symptomatology was positively correlated with HADS scores (HADS-Anxiety: r = 0.476, p dissociative symptomatology. The results converged on a three predictor model revealing that IES-R-Intrusion, IES-R-Avoidance, and IES-R-Hyperarousal accounted for 53.9% of the explained variance. Conclusion: These findings allow us to hypothesize a specific psychological reaction which may be ascribed to the traumatic spectrum within the context of cancer, emphasizing the close relationship between the origin of dissociative constituents which, according to the scientific literature, compose the traumatic experience. Our results have implications for understanding dissociative symptomatology in a cancer

  12. Radiation damage to uracil and water by proton and electron impact

    International Nuclear Information System (INIS)

    Scheier, P.; Hanel, G.; Denifl, S; Gstir, B.; Maerk, T.D.; Farizon, B.; Farizon, M.; Coupier, B.

    2002-01-01

    Full text: The inelastic interaction of protons (in the energy range from 20 keV to 150 keV) and electrons (from thermal energies up to 20 eV) with water and uracil, the latter a building block of the RNA has been studied in two laboratories with specially designed experimental setups. These measurements are motivated from a present lack of understanding how on a molecular level damage to living cells and organisms is caused. A unique way of simultaneous detection of the product ions after swift proton (or hydrogen) impact and the analysis of the charge state of the projectile after the collision allows to distinguish between direct ionization (e.g., projectile remains a proton) and electron capture events (e.g., proton becomes neutralized). The latter process turns out to be more destructive, i.e. leads to a higher yield of fragmentation. For electrons both the formation of positively and negatively charged ions has been investigated. We discovered that already thermal electrons lead with a rather large cross section to a dissociation of the uracil molecule producing an anion and a fast hydrogen radical. (author)

  13. Competition of electron transfer, dissociation, and bond-forming reactions in collisions of CO22+ with neutral CO2

    Czech Academy of Sciences Publication Activity Database

    Ricketts, Claire; Schröder, Detlef; Roithová, Jana; Schwarz, H.; Thissen, R.; Dutuit, O.; Žabka, Ján; Herman, Zdeněk; Price, S. D.

    2008-01-01

    Roč. 10, č. 33 (2008), s. 5135-5143 ISSN 1463-9076 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40400503 Keywords : carbon dioxide * bond -forming reactions * dications Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.064, year: 2008

  14. Practical calculation of amplitudes for electron-impact ionization

    International Nuclear Information System (INIS)

    McCurdy, C. William; Horner, Daniel A.; Rescigno, Thomas N.

    2001-01-01

    An integral expression that is formally valid only for short-range potentials is applied to the problem of calculating the amplitude for electron-impact ionization. It is found that this expression provides a practical and accurate path to the calculation of singly differential cross sections for electron-impact ionization. Calculations are presented for the Temkin-Poet and collinear models for ionization of hydrogen by electron impact. An extension of the finite-element approach using the discrete-variable representation, appropriate for potentials with discontinuous derivatives like the Temkin-Poet interaction, is also presented

  15. Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

    Science.gov (United States)

    Giesbertz, Klaas J H; van Leeuwen, Robert

    2014-05-14

    Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r12) depending on the interelectronic distance r12. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

  16. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    International Nuclear Information System (INIS)

    Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

    2014-01-01

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He 7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He 2 * , and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed

  17. Research gaps related to the environmental impacts of electronic cigarettes

    OpenAIRE

    Chang, Hoshing

    2014-01-01

    Objective To consider the research gaps related to the environmental impacts of electronic cigarettes due to their manufacture, use and disposal. Methods Literature searches were conducted through December 2013. Studies were included in this review if they related to the environmental impacts of e-cigarettes. Results Scientific information on the environmental impacts of e-cigarette manufacturing, use and disposal is very limited. No studies formally evaluated the environmental impacts of the...

  18. The Impact of Dissociator Cooling on the Beam Intensity and Velocity in the SpinLab ABS

    Science.gov (United States)

    Stancari, M.; Barion, L.; Bonomo, C.; Capiluppi, M.; Contalbrigo, M.; Ciullo, G.; Dalpiaz, P. F.; Giordano, F.; Lenisa, P.; Pappalardo, L.; Statera, M.; Wang, M.

    2007-06-01

    At the SpinLab laboratory (University of Ferrara, Italy), a three stage cooling system was installed along the dissociator tube of an atomic beam source (ABS). With this tool, it is possible to observe correlations between the measured temperatures and the atomic beam intensity. The existence of such correlations is suggested by the larger intensity of the RHIC ABS, the only other source with additional cooling stages. An increased intensity at lower cooling temperatures was observed in SpinLab, while no change in the beam's velocity distribution was observed.

  19. Electron impact spectroscopy of methane, silane, and germane

    International Nuclear Information System (INIS)

    Dillon, M.A.; Wang, R.G.; Spence, D.

    1985-01-01

    Electronic spectra of the group IV/sub a/ hydrides, i.e., methane (CH 4 ), silane (SiH 4 ), and germane (GeH 4 ) have been investigated by means of electron energy loss spectroscopy in an energy range that includes all single-electron excitation from the valence shell. Electron impact spectra of the three gases recorded using electrons of 200-eV incidence are presented. The conditions employed were chosen to favor the excitation of states by direct scattering and to exclude those transitions requiring an exchange mechanism

  20. Resonances in Electron Impact on Atomic Oxygen

    International Nuclear Information System (INIS)

    Yang, Wang; Ya-Jun, Zhou; Li-Guang, Jiao; Ratnavelu, Kuru

    2008-01-01

    The momentum-space coupled-channels-optical (CCO) method is used to study the resonances in electron-oxygen collision in the energy region of 9–12eV. Present results have shown agreement with the available experimental and theoretical results, and new positions of resonances are found by the comparison of total cross sections. (fundamental areas of phenomenology (including applications))

  1. Single and double ionization of gallium by electron impact

    Indian Academy of Sciences (India)

    Electron impact single and double ionization cross sections of gallium have been calcu- ... The experimental data on single ionization have been compared with the empirical and ..... and multiplication sign curve (¢¢¢) represent present.

  2. Electron-impact ionization of heavy atomic ions

    International Nuclear Information System (INIS)

    Pindzola, M.S.; Griffin, D.C.; Bottcher, C.

    1987-01-01

    General theoretical methods for the calculation of direct and indirect processes in the electron-impact ionization of heavy atomic ions are reviewed. Cross section results for Xe 8+ and U 89+ are presented. 12 refs., 4 figs

  3. Sites involved in intra- and interdomain allostery associated with the activation of factor VIIa pinpointed by hydrogen-deuterium exchange and electron transfer dissociation mass spectrometry.

    Science.gov (United States)

    Song, Hongjian; Olsen, Ole H; Persson, Egon; Rand, Kasper D

    2014-12-19

    Factor VIIa (FVIIa) is a trypsin-like protease that plays an important role in initiating blood coagulation. Very limited structural information is available for the free, inactive form of FVIIa that circulates in the blood prior to vascular injury and the molecular details of its activity enhancement remain elusive. Here we have applied hydrogen/deuterium exchange mass spectrometry coupled to electron transfer dissociation to pinpoint individual residues in the heavy chain of FVIIa whose conformation and/or local interaction pattern changes when the enzyme transitions to the active form, as induced either by its cofactor tissue factor or a covalent active site inhibitor. Identified regulatory residues are situated at key sites across one continuous surface of the protease domain spanning the TF-binding helix across the activation pocket to the calcium binding site and are embedded in elements of secondary structure and at the base of flexible loops. Thus these residues are optimally positioned to mediate crosstalk between functional sites in FVIIa, particularly the cofactor binding site and the active site. Our results unambiguously show that the conformational allosteric activation signal extends to the EGF1 domain in the light chain of FVIIa, underscoring a remarkable intra- and interdomain allosteric regulation of this trypsin-like protease. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

  4. A Variety of Activation Methods Employed in 'Activated-Ion' Electron Capture Dissociation Mass Spectrometry: A Test against Bovine Ubiquitin 7+ Ions

    International Nuclear Information System (INIS)

    Oh, Han Bin; McLafferty, Fred W.

    2006-01-01

    Fragmentation efficiencies of various 'activated-ion' electron capture dissociation (AI-ECD) methods are compared for a model system of bovine ubiquitin 7+ cations. In AI-ECD studies, sufficient internal energy was given to protein cations prior to ECD application using IR laser radiation, collisions, blackbody radiation, or in-beam collisions, in turn. The added energy was utilized in increasing the population of the precursor ions with less intra-molecular noncovalent bonds or enhancing thermal fluctuations of the protein cations. Removal of noncovalent bonds resulted in extended structures, which are ECD friendly. Under their best conditions, a variety of activation methods showed a similar effectiveness in ECD fragmentation. In terms of the number of fragmented inter-residue bonds, IR laser/blackbody infrared radiation and 'in-beam' activation were almost equally efficient with ∼70% sequence coverage, while collisions were less productive. In particular, 'in-beam' activation showed an excellent effectiveness in characterizing a pre-fractionated single kind of protein species. However, its inherent procedure did not allow for isolation of the protein cations of interest

  5. Top-Down Charge Transfer Dissociation (CTD) of Gas-Phase Insulin: Evidence of a One-Step, Two-Electron Oxidation Mechanism

    Science.gov (United States)

    Li, Pengfei; Kreft, Iris; Jackson, Glen P.

    2018-02-01

    Top-down analyses of protonated insulin cations of charge states of 4+, 5+, or 6+ were performed by exposing the isolated precursor ions to a beam of helium cations with kinetic energy of more than 6 keV, in a technique termed charge transfer dissociation (CTD). The 100 ms charge transfer reaction resulted in approximately 20% conversion efficiency to other intact charge exchange products (CTnoD), and a range of low abundance fragment ions. To increase backbone and sulfide cleavages, and to provide better structural information than straightforward MS2 CTD, the CTnoD oxidized products were isolated and subjected to collisional activation at the MS3 level. The MS3 CTD/CID reaction effectively broke the disulfide linkages, separated the two chains, and yielded more structurally informative fragment ions within the inter-chain cyclic region. CTD also provided doubly oxidized intact product ions at the MS2 level, and resonance ejection of the singly oxidized product ion revealed that the doubly oxidized product originates directly from the isolated precursor ion and not from consecutive CTD reactions of a singly oxidized intermediate. MS4 experiments were employed to help identify potential radical cations and diradical cations, but the results were negative or inconclusive. Nonetheless, the two-electron oxidation process is a demonstration of the very large potential energy (>20 eV) available through CTD, and is a notable capability for a 3D ion trap platform.

  6. AM1 and electron impact mass spectrometry study of the ...

    African Journals Online (AJOL)

    Recently, in electron impact mass spectrometry (EIMS), it has been found a good correlation between the fragmentation processes of coumarins and the electronic charges of the atoms of their skeleton. In this paper, the same analytical method has been applied to 4-acyl isochroman-1,3-diones, whose mass spectra had ...

  7. The impact of software growth on the electronics industry

    NARCIS (Netherlands)

    Genuchten, van M.J.I.M.

    2007-01-01

    Software growth has significantly impacted the computer industry and is changing many other electronics industries. It is not a question of whether intellectual property will be sold in the form of software, but which companies will do it successfully. The actions electronics companies take today

  8. An improved electron impact ion source power supply

    International Nuclear Information System (INIS)

    Beaver, E.M.

    1974-01-01

    An electron impact ion source power supply has been developed that offers improved ion beam stability. The electrical adjustments of ion source parameters are more flexible, and safety features are incorporated to protect the electron emitting filament from accidental destruction. (author)

  9. Dissociation in patients with dissociative seizures: relationships with trauma and seizure symptoms.

    Science.gov (United States)

    Pick, S; Mellers, J D C; Goldstein, L H

    2017-05-01

    This study aimed to extend the current understanding of dissociative symptoms experienced by patients with dissociative (psychogenic, non-epileptic) seizures (DS), including psychological and somatoform types of symptomatology. An additional aim was to assess possible relationships between dissociation, traumatic experiences, post-traumatic symptoms and seizure manifestations in this group. A total of 40 patients with DS were compared with a healthy control group (n = 43), matched on relevant demographic characteristics. Participants completed several self-report questionnaires, including the Multiscale Dissociation Inventory (MDI), Somatoform Dissociation Questionnaire-20, Traumatic Experiences Checklist and the Post-Traumatic Diagnostic Scale. Measures of seizure symptoms and current emotional distress (Hospital Anxiety and Depression Scale) were also administered. The clinical group reported significantly more psychological and somatoform dissociative symptoms, trauma, perceived impact of trauma, and post-traumatic symptoms than controls. Some dissociative symptoms (i.e. MDI disengagement, MDI depersonalization, MDI derealization, MDI memory disturbance, and somatoform dissociation scores) were elevated even after controlling for emotional distress; MDI depersonalization scores correlated positively with trauma scores while seizure symptoms correlated with MDI depersonalization, derealization and identity dissociation scores. Exploratory analyses indicated that somatoform dissociation specifically mediated the relationship between reported sexual abuse and DS diagnosis, along with depressive symptoms. A range of psychological and somatoform dissociative symptoms, traumatic experiences and post-traumatic symptoms are elevated in patients with DS relative to healthy controls, and seem related to seizure manifestations. Further studies are needed to explore peri-ictal dissociative experiences in more detail.

  10. Evidence for Neutrals-Foreshock Electrons Impact at Mars

    Science.gov (United States)

    Mazelle, C. X.; Meziane, K.; Mitchell, D. L.; Garnier, P.; Espley, J. R.; Hamza, A. M.; Halekas, J.; Jakosky, B. M.

    2018-05-01

    Backstreaming electrons emanating from the bow shock of Mars reported from the Mars Atmosphere and Volatile EvolutioN/Solar Wind Electron Analyzer observations show a flux fall off with the distance from the shock. This feature is not observed at the terrestrial foreshock. The flux decay is observed only for electron energy E ≥ 29 eV. A reported recent study indicates that Mars foreshock electrons are produced at the shock in a mirror reflection of a portion of the solar wind electrons. In this context, and given that the electrons are sufficiently energetic to not be affected by the interplanetary magnetic field fluctuations, the observed flux decrease appears problematic. We investigate the possibility that the flux fall off with distance results from the impact of backstreaming electrons with Mars exospheric neutral hydrogen. We demonstrate that the flux fall off is consistent with the electron-atomic hydrogen impact cross section for a large range of energy. A better agreement is obtained for energy where the impact cross section is the highest. One important consequence is that foreshock electrons can play an important role in the production of pickup ions at Mars far exosphere.

  11. Electron-impact vibrational excitation of cyclopropane

    Czech Academy of Sciences Publication Activity Database

    Čurík, Roman; Čársky, Petr; Allan, M.

    2015-01-01

    Roč. 142, č. 14 (2015), s. 144312 ISSN 0021-9606 R&D Projects: GA MŠk LD14088; GA ČR GAP208/11/0452 Institutional support: RVO:61388955 Keywords : CROSS-SECTIONS * C3H6 ISOMERS * SELECTION-RULES Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.894, year: 2015

  12. Airborne submicron particulate (PM1) pollution in Shanghai, China: chemical variability, formation/dissociation of associated semi-volatile components and the impacts on visibility.

    Science.gov (United States)

    Shi, Yang; Chen, Jianmin; Hu, Dawei; Wang, Lin; Yang, Xin; Wang, Xinming

    2014-03-01

    Hourly mass concentrations of water-soluble ions in PM1 and gasses (NH3, HNO3, HCl) were on-line measured with a Monitor for AeRosols and Gases Analyzer (MARGA) in Shanghai from Oct. 1 to Nov. 16, 2012. During the field campaign, 7 haze episodes (total 157 h) were identified. 845 h were identified as non-haze periods, excluding fog events and wet precipitation. The average mass concentration of PM1 and total water-soluble ions (TWSI) in PM1 in haze episodes were 78.9 ± 29.9 μg/m(3) and 47.2 ± 17.2 μg/m(3), 3.11 times (from 1.49 to 4.06 times) and 3.28 times (1.96 to 4.34 times) as those in non-haze periods, respectively. TWSI accounted for 60.4 ± 18.8% of PM1 mass loading in the whole campaign. With the ascending PM1 mass concentration from 2.5 to 125.0 μg/m(3) from non-haze periods to haze episodes, average contribution of TWSI to PM1 mass loading decreased from 86.1% to 54.2%, while different species altered. Contribution of NO3(-) increased from 14.0% to 26.8%, while SO4(2-) decreased from 39.5% to 15.0% and NH4(+) remained around 13.7%. Relationship of visibility with PM1 and TWSI was addressed in specific RH ranges. It was found that hourly TWSI mass concentration showed better correlation with visibility. Formation/dissociation of semi-volatiles (NH4NO3 and NH4Cl) was also investigated and demonstrated. NH4NO3 and NH4Cl tended to partition into gas phase in non-haze periods. Particularly, strong dissociation from 11:00 LT to 17:00 LT was observed. In haze episodes, HNO3 and HCl tended to react with NH3 to form particulate matters. Interestingly, we found that formation/dissociation of NH4NO3 and NH4Cl exerted great impacts on visibility. Excluding the strong dissociation hours (11:00 LT to 17:00 LT) in correlation analysis of PM1 and visibility, correlation coefficients (R(2)) increased from 0.5762 to 0.7738 at RHPM1 under high RH condition and contributed to visibility degradation. Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Impact-parameter-dependent electronic stopping of swift ions

    NARCIS (Netherlands)

    Schinner, A.; Sigmund, P.

    2010-01-01

    A computational scheme has been developed to estimate the mean electronic energy loss of an incident swift ion on an atomic target as a function of the impact parameter between the moving nuclei. The theoretical basis is binary stopping theory. In order to extract impact-parameter dependencies it

  14. Time-dependent wave-packet study of the direct low-energy dissociative recombination of HD+

    International Nuclear Information System (INIS)

    Orel, A. E.

    2000-01-01

    Wave-packet methods involving the numerical solution of the time-dependent Schroedinger equation have been used with great success in the calculation of cross sections for dissociative recombination of molecular ions by electron impact in the high energy region where the ''boomerang'' model [L. Dube and A. Herzenberg, Phys. Rev. A 11, 1314 (1975)] is valid. We extend this method to study low-energy dissociative recombination where this approximation is no longer appropriate. We apply the method to the ''direct'' low-energy dissociative recombination of HD + . Our results are in excellent agreement with calculations using the multichannel quantum defect method. (c) 2000 The American Physical Society

  15. Electron impact excitation of Kr XXXII

    Science.gov (United States)

    Aggarwal, K. M.; Keenan, F. P.; Lawson, K. D.

    2009-09-01

    Collision strengths (Ω) have been calculated for all 7750 transitions among the lowest 125 levels belonging to the 2s2p,2s2p,2p,2s3ℓ,2s2p3ℓ, and 2p3ℓ configurations of boron-like krypton, Kr XXXII, for which the Dirac Atomic R-matrix Code has been adopted. All partial waves with angular momentum J⩽40 have been included, sufficient for the convergence of Ω for forbidden transitions. For allowed transitions, a top-up has been included in order to obtain converged values of Ω up to an energy of 500 Ryd. Resonances in the thresholds region have been resolved in a narrow energy mesh, and results for effective collision strengths (ϒ) have been obtained after averaging the values of Ω over a Maxwellian distribution of electron velocities. Values of ϒ are reported over a wide temperature range below 107.3K, and the accuracy of the results is assessed. Values of ϒ are also listed in the temperature range 7.3⩽logTe(K)⩽9.0, obtained from the nonresonant collision strengths from the Flexible Atomic Code.

  16. Dissociative recombination of molecular ions H2+

    International Nuclear Information System (INIS)

    Abarenov, A.V.; Marchenko, V.S.

    1989-01-01

    The total cross sections of dissociation and dissociative recombination of slow electrons and molecular ions H 2 + have been calculated in terms of the quasiclassical and dipole approximations. In the calculations allowance was made for the quantum nature of vibrational motion of heavy particles and presence of autoionization of divergence states of the H 2 (Σ u , nl) molecules. It is shown that the H 2 + ion dissociation cross sections are dominant in increase of the electron energy in the ε >or approx. 2-3 eV region for H 2 + (v) ion distribution over the vibrational levels characteristic for the beam experiments. 15 refs.; 5 figs

  17. Structural characterization of saturated branched chain fatty acid methyl esters by collisional dissociation of molecular ions generated by electron ionization[S

    Science.gov (United States)

    Ran-Ressler, Rinat R.; Lawrence, Peter; Brenna, J. Thomas

    2012-01-01

    Saturated branched chain fatty acids (BCFA) are present as complex mixtures in numerous biological samples. The traditional method for structure elucidation, electron ionization (EI) mass spectrometry, sometimes does not unambiguously enable assignment of branching in isomeric BCFA. Zirrolli and Murphy (Zirrolli , J. A. , and R. A. Murphy. 1993. Low-energy tandem mass spectrometry of the molecular ion derived from fatty acid methyl esters: a novel method for analysis of branched-chain fatty acids. J. Am. Soc. Mass Spectrom. 4: 223–229.) showed that the molecular ions of four BCFA methyl ester (BCFAME) yield highly characteristic fragments upon collisional dissociation using a triple quadrupole instrument. Here, we confirm and extend these results by analysis using a tabletop 3-D ion trap for activated molecular ion EI-MS/MS to 30 BCFAME. iso-BCFAME produces a prominent ion (30-100% of base peak) for [M-43] (M-C3H7), corresponding to the terminal isopropyl moiety in the original iso-BCFAME. Anteiso-FAME yield prominent ions (20-100% of base peak) corresponding to losses on both side of the methyl branch, [M-29] and [M-57], and tend to produce more prominent m/z 115 peaks corresponding to a cyclization product around the ester. Dimethyl and tetramethyl FAME, with branches separated by at least one methylene group, yield fragment on both sides of the sites of methyl branches that are more than 6 C away from the carboxyl carbon. EI-MS/MS yields uniquely specific ions that enable highly confident structural identification and quantification of BCFAME. PMID:22021637

  18. Front-End Electron Transfer Dissociation Coupled to a 21 Tesla FT-ICR Mass Spectrometer for Intact Protein Sequence Analysis

    Science.gov (United States)

    Weisbrod, Chad R.; Kaiser, Nathan K.; Syka, John E. P.; Early, Lee; Mullen, Christopher; Dunyach, Jean-Jacques; English, A. Michelle; Anderson, Lissa C.; Blakney, Greg T.; Shabanowitz, Jeffrey; Hendrickson, Christopher L.; Marshall, Alan G.; Hunt, Donald F.

    2017-09-01

    High resolution mass spectrometry is a key technology for in-depth protein characterization. High-field Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) enables high-level interrogation of intact proteins in the most detail to date. However, an appropriate complement of fragmentation technologies must be paired with FTMS to provide comprehensive sequence coverage, as well as characterization of sequence variants, and post-translational modifications. Here we describe the integration of front-end electron transfer dissociation (FETD) with a custom-built 21 tesla FT-ICR mass spectrometer, which yields unprecedented sequence coverage for proteins ranging from 2.8 to 29 kDa, without the need for extensive spectral averaging (e.g., 60% sequence coverage for apo-myoglobin with four averaged acquisitions). The system is equipped with a multipole storage device separate from the ETD reaction device, which allows accumulation of multiple ETD fragment ion fills. Consequently, an optimally large product ion population is accumulated prior to transfer to the ICR cell for mass analysis, which improves mass spectral signal-to-noise ratio, dynamic range, and scan rate. We find a linear relationship between protein molecular weight and minimum number of ETD reaction fills to achieve optimum sequence coverage, thereby enabling more efficient use of instrument data acquisition time. Finally, real-time scaling of the number of ETD reactions fills during method-based acquisition is shown, and the implications for LC-MS/MS top-down analysis are discussed. [Figure not available: see fulltext.

  19. The role of electron-impact vibrational excitation in electron transport through gaseous tetrahydrofuran

    Energy Technology Data Exchange (ETDEWEB)

    Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Do, T. P. T. [School of Education, Can Tho University, Campus II, 3/2 Street, Xuan Khanh, Ninh Kieu, Can Tho City (Viet Nam); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Konovalov, D. A.; White, R. D. [College of Science, Technology and Engineering, James Cook University, Townsville (Australia); Brunger, M. J., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Jones, D. B., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia)

    2015-03-28

    In this paper, we report newly derived integral cross sections (ICSs) for electron impact vibrational excitation of tetrahydrofuran (THF) at intermediate impact energies. These cross sections extend the currently available data from 20 to 50 eV. Further, they indicate that the previously recommended THF ICS set [Garland et al., Phys. Rev. A 88, 062712 (2013)] underestimated the strength of the electron-impact vibrational excitation processes. Thus, that recommended vibrational cross section set is revised to address those deficiencies. Electron swarm transport properties were calculated with the amended vibrational cross section set, to quantify the role of electron-driven vibrational excitation in describing the macroscopic swarm phenomena. Here, significant differences of up to 17% in the transport coefficients were observed between the calculations performed using the original and revised cross section sets for vibrational excitation.

  20. Electron spectroscopy of He and NO using electron impact and multiphoton ionisation

    International Nuclear Information System (INIS)

    Kimman, J.T.N.

    1984-01-01

    This thesis describes two experimental studies which are intended to contribute to our knowledge of the structure of molecules and the decay dynamics of excited molecular states. The two studies have in common that they are both concerned with ionisation processes, in which an accurately known amount of energy is transferred to the target, and energy analysis of the ejected electrons is made. Ionisation is caused either by scattering electrons off the molecules (chapter 2: electron impact ionisation) or by a simultaneous absorption of several photons (chapter 3: multiphoton ionisation). In chapter 2 an electron impact ionisation experiment on Helium is described in which the kinematics of both the scattered and the ejected electrons is fully determined ((e,2e) experiment). (Auth.)

  1. Vacuum ultraviolet spectroscopy of some hydrocarbons by electron impact technique

    International Nuclear Information System (INIS)

    Azevedo e Souza, A.C. de.

    1985-07-01

    A detailed description of the construction and operation of the electron impact spectrometer of the Electron Impact Laboratory at the Chemistry Institute of Federal University of Rio de Janeiro are presented. The main characteristics of this spectrometer are: incident energy from 0.5 to 3.0 KeV; angular range from -60 0 to + 60 0 ; energy loss from 0 to 500 eV; energy resolution from 0.5 to 2.5 eV and; electron velocity analyser equal to electrostatic (Mollenstedt type. The data acquisition system is based on a microcomputer Motorola; recently an APPLE II system has been incorporated to the spectrometer. Electron energy loss spectra for the nitrogen molecule as well as for some hydrocarbons (C 2 H 6 , C 2 H 4 , C 2 H 2 ) have been obtained. The data were converted into double differential cross sections and generalized oscillator strenghts. (author) [pt

  2. Dissociation dynamics of methylal

    Energy Technology Data Exchange (ETDEWEB)

    Beaud, P; Frey, H -M; Gerber, T; Mischler, B; Radi, P P; Tzannis, A -P [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1999-08-01

    The dissociation of methylal is investigated using mass spectrometry, combined with a pyrolytic radical source and femtosecond pump probe experiments. Based on preliminary results two reaction paths of methylal dissociation are proposed and discussed. (author) 4 fig., 3 refs.

  3. Compact fitting formulas for electron-impact cross sections

    International Nuclear Information System (INIS)

    Kim, Y.K.

    1992-01-01

    Compact fitting formulas, which contain four fitting constants, are presented for electron-impact excitation and ionization cross sections of atoms and ions. These formulas can fit experimental and theoretical cross sections remarkably well, when resonant structures are smoothed out, from threshold to high incident electron energies (<10 keV), beyond which relativistic formulas are more appropriate. Examples of fitted cross sections for some atoms and ions are presented. The basic form of the formula is valid for both atoms and molecules

  4. The impact of electronic cigarettes on the paediatric population

    OpenAIRE

    Durmowicz, Elizabeth L

    2014-01-01

    Objective To review the impact of electronic cigarettes (e-cigarettes) on children. Methods Five electronic databases were searched through 31 December 2013. Studies in English that included data for children younger than 18 years of age were included. In addition, relevant data from articles identified during searches of the e-cigarette literature, relevant state survey data and paediatric voluntary adverse event reports submitted to the US Food and Drug Administration (FDA) were reviewed an...

  5. Impact of electron irradiation on particle track etching response in ...

    Indian Academy of Sciences (India)

    In the present work, attempts have been made to investigate the modification in particle track etching response of polyallyl diglycol carbonate (PADC) due to impact of 2 MeV electrons. PADC samples pre-irradiated to 1, 10, 20, 40, 60, 80 and 100 Mrad doses of 2 MeV electrons were further exposed to 140 MeV 28Si beam ...

  6. Threshold law for electron-atom impact ionization

    International Nuclear Information System (INIS)

    Temkin, A.

    1982-01-01

    The threshold law for electron-atom ionization is derived on the basis of the Coulomb-dipole theory. The result is a modulated quasilinear law for the yield: QproportionalE(lnE) -2 [1+C sin(αlnE+μ)]. The derivation depends on a more accurate description of the dipole moment seen by the outer electron as the distance of the inner electron from the nucleus. The derivation also implies Capprox. =α -1 , and it also suggests that α is large. The same law also applies to positron-atom impact ionization

  7. Model potentials in liquid water ionization by fast electron impact

    International Nuclear Information System (INIS)

    De Sanctis, M L; Stia, C R; Fojón, O A; Politis, M-F; Vuilleumier, R

    2015-01-01

    We study the ionization of water molecules in liquid phase by fast electron impact. We use our previous first-order model within an independent electron approximation that allows the reduction of the multielectronic problem into a monoelectronic one. The initial molecular states of the liquid water are represented in a realistic way through a Wannier orbital formalism. We complete our previous study by taking into account approximately the influence of the passive electrons of the target by means of different model potentials. We compute multiple differential cross sections for the most external orbital 1B 1 and compare them with other results

  8. Dissociative recombination of dications

    International Nuclear Information System (INIS)

    Seiersen, K.; Heber, O.; Jensen, M.J.; Safvan, C.P.; Andersen, L. H.

    2003-01-01

    Dissociative recombination (DR) of doubly-charged positive ions has been studied at the heavy ion storage ring ASTRID. Low-energy electrons were scattered on the dication of the N 2 molecule, and the absolute cross section was measured in the energy range of 10 -4 -50 eV. From the measured cross section, a thermal rate coefficient of 5.8x10 -7 cm 3 s -1 at 300 K was extracted. Furthermore, we present new results on the CO 2+ DR rate, and a summary and comparison of measured DR rate coefficients for both the singly and doubly-charged ions of CO, CO 2 , and N 2 is presented

  9. Impact of Electronic Signatures and Time Stamping for the Protection of Electronic Agreements

    Directory of Open Access Journals (Sweden)

    Tadas Limba

    2012-12-01

    Full Text Available The article e495 valuates the impact of e-signatures and time stamping on electronic contracts and electronic documents for performing e-business opportunities and goals, and analyses e-signature application for business cases. Various electronic services, virtual shopping, electronic cash transactions are becoming increasingly popular as they allow users to quickly perform different actions, operations and functions. It is important not only for convenience, but also to ensure consumer data security and reliability. Security reasons are not enough for security transmitted data, since this method does not allow clarification of information about sender identity.Use of electronic signatures, electronic identities, checgs and ensures a very high level of data security in interchange data processes. E-signature allows e-business companies to transfer the company’s operation business processes and their application to the organization and management in the electronic environment, also automate internal and external compans processes, includinggon-going business processes.The object of paper is .-signature and time stamping application in the theoretical and practical way.The goal of this paper while evaluating and estimating the .-signature and time stamping application, i’s regulation and legal implementation worldwidesand in Lithuania—is to provideluseful recommendations for more efficient impact developing -commerce and -business in situations when -signature and time stamping is used for ensuring electronic contracs security.

  10. Impact of Electronic Signatures and Time Stamping for the Protection of Electronic Agreements

    Directory of Open Access Journals (Sweden)

    Tadas Limba

    2013-02-01

    Full Text Available The article e495 valuates the impact of e-signatures and time stamping on electronic contracts and electronic documents for performing e-business opportunities and goals, and analyses e-signature application for business cases. Various electronic services, virtual shopping, electronic cash transactions are becoming increasingly popular as they allow users to quickly perform different actions, operations and functions. It is important not only for convenience, but also to ensure consumer data security and reliability. Security reasons are not enough for security transmitted data, since this method does not allow clarification of information about sender identity. Use of electronic signatures, electronic identities, checgs and ensures a very high level of data security in interchange data processes. E-signature allows e-business companies to transfer the company’s operation business processes and their application to the organization and management in the electronic environment, also automate internal and external compans processes, includinggon-going business processes. The object of paper is .-signature and time stamping application in the theoretical and practical way. The goal of this paper while evaluating and estimating the .-signature and time stamping application, i’s regulation and legal implementation worldwidesand in Lithuania—is to provideluseful recommendations for more efficient impact developing -commerce and -business in situations when -signature and time stamping is used for ensuring electronic contracs security.

  11. Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

    Energy Technology Data Exchange (ETDEWEB)

    Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela; Roca-Sanjuán, Daniel, E-mail: Daniel.Roca@uv.es [Instituto de Ciencia Molecular, Universitat de València, P.O. Box 22085, 46071 València (Spain)

    2015-12-07

    Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N–H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N–H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π{sub 1}{sup −} and π{sub 2}{sup −} states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.

  12. Electron impact ionization of Ar/sup 8 +/

    Energy Technology Data Exchange (ETDEWEB)

    Defrance, P.; Rachafi, S.; Jureta, J.; Meyer, F.; Chantrenne, S.

    1986-01-01

    Absolute electron impact ionization cross-sections have been measured for the Neon-like Ar/sup 8 +/ in the energy range from below the threshold for the metastable state to 2500 eV. No contribution of metastable states is observed. The results are well reproduced by the Distorted Wave Born Approximation. 12 refs., 1 fig.

  13. Radiation from nitrogen molecule due to electron impact

    Energy Technology Data Exchange (ETDEWEB)

    Khare, S P; Kumar, A

    1977-01-01

    A review is presented of the experimental results of the collisional cross sections of the nitrogen molecules due to electron impact which give rise to radiations in the 3,000 Angstrom to 10,500 Angstron wavelength region. Calculations of the fluorescence efficiencies are described and are compared with experimental data. (GHT)

  14. 23P excitation of helium by electron impact

    International Nuclear Information System (INIS)

    Roeder, J.; Ehrhardt, H.; Bray, I.; Fursa, D.

    1996-03-01

    We present highly accurate relative measurements of 23P excitation of helium by electron impact at 30, 40 and 50 eV. These, when normalised to the convergent close-coupling (CCC) theory at one angle, yield excellent agreement at the remaining angles. This resolves some of the outstanding discrepancies between the CCC theory and earlier measurements. (authors). 14 refs., 3 figs

  15. 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)

  16. Multiple electron processes of He and Ne by proton impact

    Science.gov (United States)

    Terekhin, Pavel Nikolaevich; Montenegro, Pablo; Quinto, Michele; Monti, Juan; Fojon, Omar; Rivarola, Roberto

    2016-05-01

    A detailed investigation of multiple electron processes (single and multiple ionization, single capture, transfer-ionization) of He and Ne is presented for proton impact at intermediate and high collision energies. Exclusive absolute cross sections for these processes have been obtained by calculation of transition probabilities in the independent electron and independent event models as a function of impact parameter in the framework of the continuum distorted wave-eikonal initial state theory. A binomial analysis is employed to calculate exclusive probabilities. The comparison with available theoretical and experimental results shows that exclusive probabilities are needed for a reliable description of the experimental data. The developed approach can be used for obtaining the input database for modeling multiple electron processes of charged particles passing through the matter.

  17. Hydrogen/deuterium exchange mass spectrometry with top-down electron capture dissociation for characterizing structural transitions of a 17 kDa protein.

    Science.gov (United States)

    Pan, Jingxi; Han, Jun; Borchers, Christoph H; Konermann, Lars

    2009-09-09

    Amide H/D exchange (HDX) mass spectrometry (MS) is widely used for protein structural studies. Traditionally, this technique involves protein labeling in D(2)O, followed by acid quenching, proteolytic digestion, and analysis of peptide deuteration levels by HPLC/MS. There is great interest in the development of alternative HDX approaches involving the top-down fragmentation of electrosprayed protein ions, instead of relying on enzymatic cleavage and solution-phase separations. A number of recent studies have demonstrated that electron capture dissociation (ECD) results in fragmentation of gaseous protein ions with little or no H/D scrambling. However, the successful application of this approach for in-depth protein conformational studies has not yet been demonstrated. The current work uses horse myoglobin as a model system for assessing the suitability of HDX-MS with top-down ECD for experiments of this kind. It is found that ECD can pinpoint the locations of protected amides with an average resolution of less than two residues for this 17 kDa protein. Native holo-myoglobin (hMb) shows considerable protection from exchange in all of its helices, whereas loops are extensively deuterated. Fraying is observable at some helix termini. Removal of the prosthetic heme group from hMb produces apo-myoglobin (aMb). Both hMb and aMb share virtually the same HDX protection pattern in helices A-E, whereas helix F is unfolded in aMb. In addition, destabilization is evident for some residues close to the beginning of helix G, the end of helix H, and the C-terminus of the protein. The structural changes reported herein are largely consistent with earlier NMR data for sperm whale myoglobin, although small differences between the two systems are evident. Our findings demonstrate that the level of structural information obtainable with top-down ECD for small to medium-sized proteins considerably surpasses that of traditional HDX-MS experiments, while at the same time greatly reducing

  18. Electron-impact excitation of complex atoms and ions

    International Nuclear Information System (INIS)

    Burke, P.G.; Burke, V.M.; Dunseath, K.M.

    1994-01-01

    A new R-matrix approach for calculating cross sections and rate coefficients for electron-impact excitation of complex atoms and ions is described. This approach, based on an expansion of the total wavefunction in target configurations rather than in individual target states and taking advantage of the special status of the scattered electron in the collisional wavefunction, enables the angular integrals to be performed very much more efficiently than hitherto. It also enables electron correlation effects in the target and in the electron-target collision complex to be treated consistently, eliminating pseudo-resonances which have caused serious difficulties in some earlier work. A major new program package RMATRIX II has been written that implements this approach and, as an example, electron-impact excitation of Fe 2+ is considered where the four target configurations 3d 6 , 3d 5 4s, 3d 5 4p and 3d 5 4d are retained in the expansion of the total wavefunction. RMATRIX II is compared with the standard R-matrix program package and is found to be much more efficient showing that accurate electron scattering calculations involving complex targets, such as the astrophysically important low ionization stages of iron-peak elements, are now possible. (author)

  19. Distinct site- and state-selective dissociation of methyl-trifluoroacetate observed in core-electron excitation at the oxygen K-edge region

    Science.gov (United States)

    Yamanaka, T.; Tabayashi, K.; Maruyama, T.; Harada, C.; Yoshida, H.

    2009-11-01

    Distinct site- and state-selective dissociation following the O1s core-excitation has been found in the gaseous molecules of methyl trifluoroacetate (MTFA). The site- and state-selective dissociation was examined by measuring the branching ratios of dominant CH3+ and CHO+ fragments. The branching ratios from MTFA showed that site-selective dissociation takes place via the excitation from the different atomic sites to the same π*CO resonance state, (O1sCO-1π*CO) and (O1sOMe-1π*CO). A pronounced O1sOMe site-selectivity was identified by a significant increment of CHO+ formation at the (O1sOMe→π*CO) band. The site-selectivity was also justified by an equivalent core approximation using the density functional theory calculation. State-selective dissociation was identified among the (O1sOMe-1π*CO), (O1sOMe-1σ*O-Me) and (O1sOMe-1σ*C-OMe) transitions originated from the same OMe core. State-selective production of CH3+ could be found at the (O1sOMe→σ*O-Me) band, whereas state-selective formation of CHO+ was observed at the (O1sOMe→π*CO) and (O1sOMe→σ*C-OMe) bands.

  20. 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

  1. Wave-packet approach to Rydberg resonances in dissociative recombination

    International Nuclear Information System (INIS)

    Morisset, Sabine; Pichl, Lukas; Orel, Ann E.; Schneider, Ioan F.

    2007-01-01

    We report the time-dependent approach to resonant electron capture into Rydberg states in collisions with molecular cations at low impact energy, as an alternative to the method based on multichannel quantum defect theory (MQDT), and present the results for the HD + ion. The propagation of the initial wave function on 13 Rydberg states (besides one valence state) correctly describes the indirect dissociative recombination mechanism in the time domain. Notably, the nonlocal coupling operator between the ionization and dissociation channels is accounted for in the indirect process, extending previous work on the case of direct coupling. The present approach compares to the MQDT framework with remarkable precision: resonant structures in the cross section correctly emerge from the wave-packet propagation; the time-dependent result also forms a cross section envelope for the dense series of ultrafine MQDT resonances corresponding to the quasicontinuous part of the Rydberg state manifold

  2. Production processes of multiply charged ions by electron impact

    International Nuclear Information System (INIS)

    Oda, Nobuo

    1980-02-01

    First, are compared the foil or gas stripper and the ion sources utilizing electron-atom ionizing collisions, which are practically used or are under development to produce multiply charged ions. A review is made of the fundamental physical parameters such as successive ionization potentials and various ionization cross sections by electron impact, as well as the primary processes in multiply charged ion production. Multiply charged ion production processes are described for the different existing ion sources such as high temperature plasma type, ion-trapping type and discharge type. (author)

  3. Impact of electron trapping on RF current drive in tokamaks

    International Nuclear Information System (INIS)

    Giruzzi, G.; Engelmann, F.

    1987-01-01

    The impact of the presence of trapped electrons on noninductive current drive by RF waves in tokamak plasmas is investigated. The appropriate response function, allowing to express the current drive efficiency J/P by a simple analytical formula, has been derived. The approach displays the reasons for the degradation of the current drive efficiency away from the plasma axis in the case of methods relying on the diffusion of electrons in the velocity component perpendicular to the confining magnetic field. It is shown that this degradation is appreciable even for large resonant parallel velocities. (author) [pt

  4. Differential cross sections for electron-impact vibrational-excitation of tetrahydrofuran at intermediate impact energies

    Energy Technology Data Exchange (ETDEWEB)

    Do, T. P. T. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); School of Education, Can Tho University, Campus II, 3/2 Street, Xuan Khanh, Ninh Kieu, Can Tho City (Viet Nam); Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Konovalov, D. A.; White, R. D. [College of Science, Technology and Engineering, James Cook University, Townsville (Australia); Brunger, M. J., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Jones, D. B., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia)

    2015-03-28

    We report differential cross sections (DCSs) for electron-impact vibrational-excitation of tetrahydrofuran, at intermediate incident electron energies (15-50 eV) and over the 10°-90° scattered electron angular range. These measurements extend the available DCS data for vibrational excitation for this species, which have previously been obtained at lower incident electron energies (≤20 eV). Where possible, our data are compared to the earlier measurements in the overlapping energy ranges. Here, quite good agreement was generally observed where the measurements overlapped.

  5. Thermomechanical Impact of Polyurethane Potting on Gun Launched Electronics

    Directory of Open Access Journals (Sweden)

    A. S. Haynes

    2013-01-01

    Full Text Available Electronics packages in precision guided munitions are used in guidance and control units, mission computers, and fuze-safe-and-arm devices. They are subjected to high g-loads during gun launch, pyrotechnic shocks during flight, and high g-loads upon impact with hard targets. To enhance survivability, many electronics packages are potted after assembly. The purpose of the potting is to provide additional structural support and shock damping. Researchers at the US Army recently completed a series of dynamic mechanical tests on a urethane-based potting material to assess its behavior in an electronics assembly during gun launch and under varying thermal launch conditions. This paper will discuss the thermomechanical properties of the potting material as well as simulation efforts to determine the suitability of this potting compound for gun launched electronics. Simulation results will compare stresses and displacements for a simplified electronics package with and without full potting. An evaluation of the advantages and consequences of potting electronics in munitions systems will also be discussed.

  6. Chemical effects of low-energy electron impact on hydrocarbons in the gas phase. II. Propene

    International Nuclear Information System (INIS)

    Derai, R.; Danon, J.

    1977-01-01

    The chemical effects of low-energy (3.5 to 15.0 eV) electron impact on propene were investigated. The setup used for the irradiations has previously been described. Appearance curves for stable products were determined, from which correlations between products and precursors were deduced. In the excitation range, the main precursors are the triplet state at 4.4 eV and various singlet states around 7.0 and 9.0 eV. Above the ionization potential, contribution from superexcited molecules and ions was noted. Superexcited molecules are formed with a much higher cross section than excited molecules. A reaction scheme was proposed to account for the chemical effects associated with excited states and the yields of excited molecules in dissociating states were derived from experimental data. Results concerning the fragmentation of propene excited in singlet states conform to photolysis data. The following new results were obtained: the decomposition of propene excited in the triplet state at 4.4 eV involves mainly C--C bond rupture; the decomposition processes of superexcited and excited molecules are similar. A higher degree of fragmentation is observed in the case of superexcited molecules

  7. Research gaps related to the environmental impacts of electronic cigarettes

    Science.gov (United States)

    Chang, Hoshing

    2014-01-01

    Objective To consider the research gaps related to the environmental impacts of electronic cigarettes due to their manufacture, use and disposal. Methods Literature searches were conducted through December 2013. Studies were included in this review if they related to the environmental impacts of e-cigarettes. Results Scientific information on the environmental impacts of e-cigarette manufacturing, use and disposal is very limited. No studies formally evaluated the environmental impacts of the manufacturing process or disposal of components, including batteries. Four studies evaluated potential exposure to secondhand e-cigarette aerosol, an indication of impacts on indoor air quality. A 2010 survey of six e-cigarette models found that none of the products provided disposal instructions for spent cartridges containing nicotine. Notably, some e-cigarette manufacturers claim their e-cigarettes are ‘eco-friendly’ or ‘green’, despite the lack of any supporting data or environmental impact studies. Some authors argue that such advertising may boost sales and increase e-cigarette appeal, especially among adolescents. Conclusions Little is known about the environmental impacts of e-cigarettes, and a number of topics could be further elucidated by additional investigation. These topics include potential environmental impacts related to manufacturing, use and disposal. The environmental impacts of e-cigarette manufacturing will depend upon factory size and the nicotine extracting method used. The environmental impacts of e-cigarette use will include chemical and aerosol exposure in the indoor environment. The environmental impacts of disposal of e-cigarette cartridges (which contain residual nicotine) and disposal of e-cigarettes (which contain batteries) represent yet another environmental concern. PMID:24732165

  8. Research gaps related to the environmental impacts of electronic cigarettes.

    Science.gov (United States)

    Chang, Hoshing

    2014-05-01

    To consider the research gaps related to the environmental impacts of electronic cigarettes due to their manufacture, use and disposal. Literature searches were conducted through December 2013. Studies were included in this review if they related to the environmental impacts of e-cigarettes. Scientific information on the environmental impacts of e-cigarette manufacturing, use and disposal is very limited. No studies formally evaluated the environmental impacts of the manufacturing process or disposal of components, including batteries. Four studies evaluated potential exposure to secondhand e-cigarette aerosol, an indication of impacts on indoor air quality. A 2010 survey of six e-cigarette models found that none of the products provided disposal instructions for spent cartridges containing nicotine. Notably, some e-cigarette manufacturers claim their e-cigarettes are 'eco-friendly' or 'green', despite the lack of any supporting data or environmental impact studies. Some authors argue that such advertising may boost sales and increase e-cigarette appeal, especially among adolescents. Little is known about the environmental impacts of e-cigarettes, and a number of topics could be further elucidated by additional investigation. These topics include potential environmental impacts related to manufacturing, use and disposal. The environmental impacts of e-cigarette manufacturing will depend upon factory size and the nicotine extracting method used. The environmental impacts of e-cigarette use will include chemical and aerosol exposure in the indoor environment. The environmental impacts of disposal of e-cigarette cartridges (which contain residual nicotine) and disposal of e-cigarettes (which contain batteries) represent yet another environmental concern.

  9. Electron impact spectra of methane, ethane, and neopentane

    International Nuclear Information System (INIS)

    Johnson, K.E.; Kim, K.; Johnston, D.B.; Lipsky, S.

    1979-01-01

    Electron impact spectra of methane, ethane, and neopentane have been obtained at scattering angles of 0 0 and 90 0 and at impact energies from approx. =30 to 250 eV. The data are consistent with the lowest excitation in all of these systems to involve promotion of an electron to a 3s Rydberg-like orbital. Differences between 0 0 and 90 0 onsets are attributed to large-angle intensity enhancements of transitions to the 3s Rydberg triplets. At 90 0 all of the spectra exhibit very similar intensity redistributions with strong enhancement of transitions in the 12 and 15 eV region as compared to lower-lying transitions. Assignments of the spectra and possible origins of the angular dependence are discussed

  10. Creativity and Impact of Advertising Electronic Led Billboards in Jakarta

    Directory of Open Access Journals (Sweden)

    Suprayitno Suprayitno

    2016-04-01

    Full Text Available The creativity and the impact of advertising electronic LED billboards in Jakarta was an approach to see, to know and to understand in a deeper way. Creativity decisions affect all advertising, art, and knowledge combined with the phrase creative strategy. Creative advertising ideas must be original, unique, different, new, unexpected and right on target. The approach used was qualitative research methods, including data collection in the form of literature review, interviews with the actors and the surrounding communities, as well as documenting the billboard directly outside the media was located. The results of this research are the analysis report the creativity and impact of LED electronic billboard advertising effectiveness, is expected to produce a more detailed picture. So that students and practitioners can use the visual communication design, process, and maximize the advertising rules in designing a design to reach the stage of design creativity and better application. 

  11. Dissociation in small molecules

    International Nuclear Information System (INIS)

    Dehmer, P.M.

    1982-01-01

    The study of molecular dissociation processes is one of the most interesting areas of modern spectroscopy owing to the challenges presented bt even the simplest of diatomic molecules. This paper reviews the commonly used descriptions of molecular dissociation processes for diatomic molecules, the selection rules for predissociation, and a few of the principles to be remembered when one is forced to speculate about dissociation mechanisms in a new molecule. Some of these points will be illustrated by the example of dissociative ionization in O 2

  12. Electronic cigarettes: health impact, nicotine replacement therapy, regulations

    Directory of Open Access Journals (Sweden)

    Zygmunt Zdrojewicz

    2017-03-01

    Full Text Available While the adverse effects of conventional cigarettes on human health have been thoroughly examined, in the last 15 years we have witnessed the birth of electronic cigarettes. There are many types of these devices available on the market. Studies are still underway to determine their negative impact on the human body. Electronic cigarettes comprise of power supply and a vaporising system. The user inhales the aerosol produced by heating up the liquid containing nicotine. In contrast with conventional cigarettes, the tobacco is not combusted, thus the compositions of the aerosol and cigarette smoke are considerably different. Out of 93 chemical substances present in the e-cigarette smoke, the aerosol contains only acetaldehyde, acetone, acrolein, formaldehyde and nicotine. More toxic substances, such as polycyclic aromatic hydrocarbons and heavy metals, are not present. The amount of evidence suggesting electronic cigarettes’ harmful effects on the human body is constantly increasing. Some reports imply that the electronic cigarettes negatively influence pregnancy, human psyche, respiratory and cardiovascular systems. They might also be involved in oncogenesis. With electronic cigarettes constantly gaining popularity, the question about the adverse effects of passive smoking becomes increasingly more relevant. Although various methods of helping people cease smoking or delivering nicotine to their bodies without burning toxic substances are being explored, electronic cigarettes are not recommended in nicotine substitution therapy. Legal regulations regarding electronic cigarettes are still being worked on. The purpose of this paper is to evaluate the effects electronic cigarettes have on the human’s health.

  13. Emission spectra of dimethoxybenzenes by controlled electron impact

    International Nuclear Information System (INIS)

    Ogawa, Teiichiro; Imasaka, Totaro; Toyoda, Minoru; Tsuji, Masaharu; Ishibashi, Nobuhiko

    1975-01-01

    The emission spectra of o-, m-, and p-dimethoxybenzenes under controlled electron impact excitation (200 eV) were measured in the 220 - 450 nm region at very low pressures. The photoemissions of the excited parent species and such fragment species as H, CH, CO, and CO + were observed and assigned. The relative intensities of the photoemissions of the parent species were compared with those of the fluorescence spectra (photoexcitation) in an n-hexane solution. The excited parent species, H, and CH were concluded to be produced in one-electron processes; however, the CO + species were assumed to be produced in both one- and two-electron processes, and the relative contributions are evaluated. It was concluded that the rate of the predissociation of o-dimethoxybenzene was faster than those of the other two isomers, and the observed characteristics of o-dimethoxybenzene had something to do with this faster rate. (auth.)

  14. Electron impact ionization of cycloalkanes, aldehydes, and ketones

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Dhanoj; Antony, Bobby, E-mail: bka.ism@gmail.com [Department of Applied Physics, Indian School of Mines, Dhanbad, JH 826 004 (India)

    2014-08-07

    The theoretical calculations of electron impact total ionization cross section for cycloalkane, aldehyde, and ketone group molecules are undertaken from ionization threshold to 2 keV. The present calculations are based on the spherical complex optical potential formalism and complex scattering potential ionization contribution method. The results of most of the targets studied compare fairly well with the recent measurements, wherever available and the cross sections for many targets are predicted for the first time. The correlation between the peak of ionization cross sections with number of target electrons and target parameters is also reported. It was found that the cross sections at their maximum depend linearly with the number of target electrons and with other target parameters, confirming the consistency of the values reported here.

  15. Electron impact excitation of autoionising states of krypton

    Science.gov (United States)

    Srivastava, S. K.; Trajmar, S.

    1978-01-01

    Energy-loss spectra of krypton in the region between 21 and 29 eV have been obtained at electron impact energies of 30, 60 and 100 eV. For each energy, the angular distribution of intensities has been measured at 5, 10 and 15 deg scattering angles. Assignments of spectral features found in this region are suggested and a comparison is made with previous measurements.

  16. Electron-molecular cation reactive collisions: from channel mixing to competitive processes

    International Nuclear Information System (INIS)

    Motapon, O; Tamo, F O Waffeu; Backodissa, D; Chakrabarti, K; Mezei, J. Zs; Lique, F; Schneider, I F; Tudorache, D; Bultel, A; Tchang-Brillet, L; Dulieu, O; Tennyson, J; Wolf, A; Urbain, X

    2011-01-01

    The competition between dissociative recombination, vibrational excitation, and dissociative excitation of molecular cations in electron-impact collisions is discussed within the formalism of the Multichannel Quantum Defect Theory. Illustrative results are given for the HD + /HD and CO + /CO systems.

  17. 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

  18. Newly calculated absolute cross-section for the electron-impact ionization of C2H2+

    International Nuclear Information System (INIS)

    Deutsch, H.; Becker, K.; Defrance, P.; Probst, M.; Mark, T.D.; Limtrakul, J.

    2006-01-01

    New measurements of the cross-section for electron impact ionization of the molecular ion C 2 H 2 + have been carried out recently. These data differ significantly from earlier data, because cross-sections corresponding to all the possible dissociative ionization processes were determined. The new data in conjunction with the significant discrepancies between the earlier data and the results of various calculations, which disagreed among themselves by a factor of 3, motivated a renewed attempt to apply the semi-classical Deutsch-Mark (DM) formalism to the calculation of the absolute electron-impact ionization cross-section of this molecular ion. A quantum chemical molecular orbital population analysis for both the neutral molecule and the ion revealed that in the case of C 2 H 2 + the singly occupied molecular orbital (i.e. the 'missing' electron) is highly localized near the site of a C atom in the molecule. This information is explicitly incorporated in our formalism. The results obtained by taking the ionic character directly into account are in excellent agreement with the recent experimental data. (authors)

  19. Electronic excitation of atoms and molecules by electron impact in a linear algebraic, separable potential approach

    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)

  20. Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

    Science.gov (United States)

    Jones, D. B.; Neves, R. F. C.; Lopes, M. C. A.; da Costa, R. F.; do N. Varella, M. T.; Bettega, M. H. F.; Lima, M. A. P.; García, G.; Limão-Vieira, P.; Brunger, M. J.

    2016-03-01

    We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C5H4O2). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C5H4O2. The measurements were carried out at energies in the range 20-40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ˜80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6-50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.

  1. Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

    International Nuclear Information System (INIS)

    Jones, D. B.; Neves, R. F. C.; Lopes, M. C. A.; Costa, R. F. da; Varella, M. T. do N; Bettega, M. H. F.; Lima, M. A. P.; García, G.

    2016-01-01

    We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C 5 H 4 O 2 ). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C 5 H 4 O 2 . The measurements were carried out at energies in the range 20–40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6–50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.

  2. Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Neves, R. F. C. [Instituto Federal do Sul de Minas Gerais, Câmpus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, UFJF, Juiz de Fora, Minas Gerais 36036-900 (Brazil); Lopes, M. C. A. [Departamento de Física, UFJF, Juiz de Fora, Minas Gerais 36036-900 (Brazil); Costa, R. F. da [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580 (Brazil); Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 (Brazil); Varella, M. T. do N [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, Curitiba, Paraná 81531-990 (Brazil); Lima, M. A. P., E-mail: maplima@ifi.unicamp.br [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 (Brazil); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); and others

    2016-03-28

    We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C{sub 5}H{sub 4}O{sub 2}). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C{sub 5}H{sub 4}O{sub 2}. The measurements were carried out at energies in the range 20–40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6–50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.

  3. Electron and photon impact studies of CF3I

    International Nuclear Information System (INIS)

    Mason, N.J.; Eden, S.; Limao Vieire, P.; Kendall, P.; Pathak, S.; Dawes, A.; Tegeder, P.; Kitajima, M.; Okamoto, M.; Tanaka, H.; Samukawa, S.; Cho, H.; Hoffmann, S.

    2002-01-01

    The manufacture of ultra-large-scale-integrated circuits, requires a well collimated, specially uniform, high density plasma source operating under low pressure conditions. The main feed gases used are perfluorocarbons, however these are also strong greenhouse gases, therefore must be replaced by alternative compounds with low global warming potentials. CF 3 I is one possible replacement, due to its high photolysis rate, is expected to have a very short lifetime in the atmosphere. It is also predicted to be able to produced high yields of CF 3 radicals in any etching plasma, since its weak C - I bond should be possible to break by direct electron impact. Prior adapting existing industrial plasma reactors to use CF 3 I, it is necessary to run simulations of the reactant plasma, requiring a detailed database of the electron interactions with the feed gases, however such CF 3 I data does not exist. Thus an exhaustive series of experiments to measure elastic and inelastic scattering from CF 3 I including a study of its electronic state spectroscopy using photon absorption and electron scattering techniques were performed. Electron energy loss spectroscopy (EELS) and photo-absorption spectroscopy were employed. A comprehensive set of differential cross sections for the elastic scattering CF 3 I over the impact energy region from 1.5 to 60 eV for scattering angles between 20 and 130 were compiled. The photo-absorption spectrum is characterized by three regions, the first is a very weak continuum around centered about 4.7 eV; the second consists of four prominent band structures observed around 7.4, 8.1, 9.0 and 9.8 eV, respectively, containing vibrational structure from 7 to 10 eV; the third (above the ionization potentials) could only be studied by using EELS and additional broad peaks were observed. (nevyjel)

  4. Catalytic methanol dissociation

    International Nuclear Information System (INIS)

    Alcinikov, Y.; Fainberg, V.; Garbar, A.; Gutman, M.; Hetsroni, G.; Shindler, Y.; Tatrtakovsky, L.; Zvirin, Y.

    1998-01-01

    Results of the methanol dissociation study on copper/potassium catalyst with alumina support at various temperatures are presented. The following gaseous and liquid products at. The catalytic methanol dissociation is obtained: hydrogen, carbon monoxide, carbon dioxide, methane, and dimethyl ether. Formation rates of these products are discussed. Activation energies of corresponding reactions are calculated

  5. Resonances in dissociative recombination: Trends and patterns

    Energy Technology Data Exchange (ETDEWEB)

    Orel, A E; Ngassam, V; Royal, J [Department of Applied Science, University of California, Davis (United States); Roos, J B; Larson, A, E-mail: aeorel@ucdavis.ed [Department of Theoretical Chemistry, Royal Institute of Technology, Stockholm (Sweden)

    2009-11-15

    In dissociative recombination, the kinetic energy of the incident electron is transferred into excitation of the electrons of the target ion and then into kinetic energy of the fragments. In general, this proceeds via a resonance where the electron is temporarily trapped by the ion, leading to efficient energy transfer. The study of dissociative recombination is the study of these resonances, Rydberg states converging to the ground and excited states of the ion. For a number of systems, we have studied the electronic states involved in dissociative recombination, including the ground and excited states of the ion, the resonant states and the bound Rydberg states of the system, by combining electron scattering calculations with multi-reference configuration interaction quantum chemistry calculations. We will report on trends and patterns in these resonance states. We will discuss studies of dissociative recombination of the rare-gas ions, moving down the periodic table from He{sup +}{sub 2} to Ne{sup +}{sub 2} to Ar{sup +}{sub 2}, where the ground electronic state of the ion is constant, but its polarizability increases. We will also present results on isoelectronic polyatomic systems, such as HCO{sup +} and HCNH{sup +}, as well as the effects of changing the electronic structure slightly such as HCN{sup +}/HNC{sup +} and H{sub 2}CO{sup +}.

  6. Dissociation in mediation

    Directory of Open Access Journals (Sweden)

    Daniela Muraru

    2008-01-01

    Full Text Available This paper approaches several texts that are part of the so-called discourse of mediation, adopting a pragma-dialectical perspective of the theory of dissociation. It is an attempt to identify the uses of dissociative patterns, with special emphasis on the indicators of dissociation. The paper investigates the various uses of the concept of dissociation as a discursive technique in the argumentation on the different aspects that are involved in international conflict, such as the discussion of the notion of peace. The purpose is to identify the role of dissociation, as a device strategically used by the mediator to help the parties minimize the disagreement space, and come to a conflict resolution.

  7. 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

  8. Spatiotemporal Observation of Electron-Impact Dynamics in Photovoltaic Materials Using 4D Electron Microscopy

    KAUST Repository

    Shaheen, Basamat

    2017-05-17

    Understanding light-triggered charge carrier dynamics near photovoltaic-material surfaces and at interfaces has been a key element and one of the major challenges for the development of real-world energy devices. Visualization of such dynamics information can be obtained using the one-of-a-kind methodology of scanning ultrafast electron microscopy (S-UEM). Here, we address the fundamental issue of how the thickness of the absorber layer may significantly affect the charge carrier dynamics on material surfaces. Time-resolved snapshots indicate that the dynamics of charge carriers generated by electron impact in the electron-photon dynamical probing regime is highly sensitive to the thickness of the absorber layer, as demonstrated using CdSe films of different thicknesses as a model system. This finding not only provides the foundation for potential applications of S-UEM to a wide range of devices in the fields of chemical and materials research, but also has impact on the use and interpretation of electron beam-induced current for optimization of photoactive materials in these devices.

  9. Secondary-electron-production cross sections for electron-impact ionization of helium

    International Nuclear Information System (INIS)

    Goruganthu, R.R.; Bonham, R.A.

    1986-01-01

    Measurements of the double-differential cross sections (DDCS) as a function of the ejected energy, angle, and primary energy for electron-impact ionization of helium are reported at incident energies of 200, 500, 1000, and 2000 eV. The ejection angle is varied from 30 0 to 150 0 in steps of 15 0 . The cross sections were obtained by use of a crossed-beam apparatus with an effusive gas source and a pulsed electron beam. Scattered and ejected electrons were energy analyzed by time-of-flight analysis from 2 eV to the primary energy as a function of the ejection angle. The relative measurements were normalized by matching the experimental elastic differential cross sections to absolute measurements at selected angles. Comparisons of the DDCS with available literature values revealed significant differences. At 2000 eV impact energy, first-Born-approximation calculations of the DDCS were found to be in agreement with the present data for ejected energies between 2 and 40 eV. At large angles and lower incident energies the Born calculation results are lower than the present DDCS. The DDCS were fitted with a Legendre-polynomial expansion as a function of ejection angle for fixed ejected and primary energies. The energy distributions of ejected electrons derived from these fits are presented and used to calculate the total ionization cross section

  10. Electron impact spectra of some mono-olefinic hydrocarbonsa)

    International Nuclear Information System (INIS)

    Johnson, K.E.; Johnston, D.B.; Lipsky, S.

    1979-01-01

    Electron impact spectra of ethylene, propylene, isobutene, trans-butene, cis-butene, trimethylethylene, and tetramethylethylene have been obtained at scattering angles of 0 0 and 90 0 and at impact energies from approx. =20 to 150 eV. The spectra scan an energy-loss region from 2.5--15 eV. All of the observed Rydberg transitions of the methyl derivatives are correlated to corresponding Rydberg transitions of ethylene. The missing π→3p transitions of ethylene are tentatively located via this correlation. Evidence is also presented for assigning the N→3R' system of ethylene (at 8.26 eV) to a π→3p/sub x/ transition. Possible assignments of some broad continua above approx. =8--9eV as sigma→π* and sigma→sigma* transitions are considered. In agreement with other reported large-angle electron impact spectra, no evidence is obtained for transitions that could be assigned to triplet Rydberg states. However the π→π* triplet transitions are all clearly located with transition energies in good agreement with those obtained by a variety of other techniques

  11. Electron impact excitation of the iron peak element Fe II

    International Nuclear Information System (INIS)

    Ramsbottom, C.A.; Scott, M.P.; Bell, K.L.; McLaughlin, B.M.; Burke, P.G.; Keenan, F.P.; Sunderland, A.G.; Burke, V.M.; Noble, C.J.

    2002-01-01

    Effective collision strengths for electron-impact excitation of Fe II are presented for all sextet-to-quartet transitions among the 38 LS states formed from the basis configurations 3d 6 4s, 3d 7 and 3d 6 4p. A total of 112 individual transitions are considered at electron temperatures in the range 30-100,000 K, encompassing values of importance for applications in astrophysics as well as laboratory plasmas. A limited comparison is made with earlier theoretical work and large differences are found to occur at the temperatures considered. In particular, it is found that the inclusion or omission of some (N+1)-bound configurations in the Hamiltonian matrices describing the collision process can have a huge effect on the resulting effective collision strengths, by up to a factor of four in some cases. (author)

  12. Electron impact ionization of heavy ions: some surprises

    International Nuclear Information System (INIS)

    Younger, S.M.

    1986-01-01

    This paper reports the results of calculations of electron impact ionization cross sections for a variety of heavy ions using a distorted wave Born-exchange approximation. The target is described by a Hartree-Fock wavefunction. The scattering matrix element is represented by a triple partial wave expansion over incident, scattered, and ejected (originally bound) continuum states. These partial waves are computed in the potentials associated with the initial target (incident and scattered waves) and the residual ion (ejected waves). A Gauss integration was performed over the distribution of energy between the two final state continuum electrons. For ionization of closed d- and f-subshells, the ejected f-waves were computed in frozen-core term-dependent Hartree-Fock potentials, which include the strong repulsive contribution in singlet terms which arises from the interaction of an excited orbital with an almost closed shell. Ground state correlation was included in some calculations of ionization of d 10 subshells

  13. Differential cross sections for electron impact excitation of the electronic bands of phenol

    Energy Technology Data Exchange (ETDEWEB)

    Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, UFJF, Juiz de Fora, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Lopes, M. C. A.; Nixon, K. L. [Departamento de Física, UFJF, Juiz de Fora, Minas Gerais (Brazil); Silva, G. B. da [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Departamento de Física, UFJF, Juiz de Fora, Minas Gerais (Brazil); Oliveira, E. M. de; Lima, M. A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil); Costa, R. F. da [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); and others

    2015-03-14

    We report results from a joint theoretical and experimental investigation into electron scattering from the important organic species phenol (C{sub 6}H{sub 5}OH). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C{sub 6}H{sub 5}OH. The measurements were carried out at energies in the range 15–40 eV, and for scattered-electron angles between 10{sup ∘} and 90{sup ∘}. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potentials calculations, with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were conducted at the static exchange plus polarisation (SEP)-level using a minimum orbital basis for single configuration interaction (MOBSCI) approach. Agreement between the measured and calculated DCSs was typically fair, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOBSCI.

  14. The role of dissociation channels of excited electronic states in quantum optimal control of ozone isomerization: A three-state dynamical model

    Energy Technology Data Exchange (ETDEWEB)

    Kurosaki, Yuzuru, E-mail: kurosaki.yuzuru@jaea.go.jp [Quantum Beam Science Directorate, Tokai Research and Development Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Ho, Tak-San, E-mail: tsho@Princeton.EDU [Department of Chemistry, Princeton University, Princeton, NJ 08544 (United States); Rabitz, Herschel, E-mail: hrabitz@Princeton.EDU [Department of Chemistry, Princeton University, Princeton, NJ 08544 (United States)

    2016-05-01

    The prospect of performing the open → cyclic ozone isomerization has attracted much research attention. Here we explore this consideration theoretically by performing quantum optimal control calculations to demonstrate the important role that excited-state dissociation channels could play in the isomerization transformation. In the calculations we use a three-state, one-dimensional dynamical model constructed from the lowest five {sup 1}A′ potential energy curves obtained with high-level ab initio calculations. Besides the laser field-dipole couplings between all three states, this model also includes the diabatic coupling between the two excited states at an avoided crossing leading to competing dissociation channels that can further hinder the isomerization process. The present three-state optimal control simulations examine two possible control pathways previously considered in a two-state model, and reveal that only one of the pathways is viable, achieving a robust ∼95% yield to the cyclic target in the three-state model. This work represents a step towards an ultimate model for the open → cyclic ozone transformation capable of giving adequate guidance about the necessary experimental control field resources as well as an estimate of the ro-vibronic spectral character of cyclic ozone as a basis for an appropriate probe of its formation.

  15. On analytical fits for electron impact ionisation cross sections

    International Nuclear Information System (INIS)

    Godunov, A.L.; Ivanov, P.B.

    1999-01-01

    The problem of providing accurate recommended analytical fits for electron impact ionisation cross sections is discussed, and a number of approaches are considered on the sample case of neon and its ions. The previously known fits are being reassessed using complete experimental and theoretical data, with the preference for experiment, to avoid systematic shifts introduced by the present calculation methods. The feasibility of the standard BELI formula is investigated in detail, and a number of other analytical expressions is suggested, approximating single-ionization cross sections in the whole range of energies. The factors influencing the accuracy of the fits and the physical meaning of the parameters obtained are discussed. (orig.)

  16. Electron impact study of molecular ions of some benzyl derivatives

    International Nuclear Information System (INIS)

    Selim, E.T.; Rabia, M.A.; Fahmy, M.A.

    1992-01-01

    The ionization energies at threshold and values of higher energy levels for the molecular ions of benzyl alcohol, benzyl amine and benzyl cyanide are reported using electron impact technique. The first ionization energy values are found to be 8.26 eV (benzyl alcohol), 8.49 eV(benzyl amine)and 9.32 eV (benzyl cyanide). Some of the reported higher energy levels for the molecular ions are tentatively explained. The differences in the relative abundances for the main fragment ions are discussed and attributed to the effect of the different substituents - OH, -NH2 and -CN groups

  17. Single and multiple ionization of sulfur atoms by electron impact

    International Nuclear Information System (INIS)

    Ziegler, D.L.

    1982-01-01

    Laboratory measurements of the cross sections for single, double, triple, and quadruple ionization of sulfur atoms by electron impact are presented for collision energies from threshold to 500 eV. The cross sections for single ionization of sulfur are measured relative to those of several elements whose absolute cross sections for single ionization are known. Cross sections for each multiple ionization process are then measured relative to those for single ionization. The configuration and operation of the apparatus for these measurements are described. The possible effects of excited sulfur reactants are examined, and the reported cross sections are felt to be characteristic of ground state sulfur atoms

  18. Dissociative recombination and electron-impact de-excitation in CH photon emission under ITER divertor-relevant plasma conditions

    NARCIS (Netherlands)

    van Swaaij, G. A.; Bystrov, K.; Borodin, D.; Kirschner, A.; van der Vegt, L. B.; van Rooij, G. J.; De Temmerman, G.; W. J. Goedheer,

    2012-01-01

    For understanding carbon erosion and redeposition in nuclear fusion devices, it is important to understand the transport and chemical break-up of hydrocarbon molecules in edge plasmas, often diagnosed by emission of the CH A(2)Delta-X-2 Pi Gero band around 430 nm. The CH A-level can be excited

  19. Controls on Gas Hydrate Formation and Dissociation

    Energy Technology Data Exchange (ETDEWEB)

    Miriam Kastner; Ian MacDonald

    2006-03-03

    The main objectives of the project were to monitor, characterize, and quantify in situ the rates of formation and dissociation of methane hydrates at and near the seafloor in the northern Gulf of Mexico, with a focus on the Bush Hill seafloor hydrate mound; to record the linkages between physical and chemical parameters of the deposits over the course of one year, by emphasizing the response of the hydrate mound to temperature and chemical perturbations; and to document the seafloor and water column environmental impacts of hydrate formation and dissociation. For these, monitoring the dynamics of gas hydrate formation and dissociation was required. The objectives were achieved by an integrated field and laboratory scientific study, particularly by monitoring in situ formation and dissociation of the outcropping gas hydrate mound and of the associated gas-rich sediments. In addition to monitoring with the MOSQUITOs, fluid flow rates and temperature, continuously sampling in situ pore fluids for the chemistry, and imaging the hydrate mound, pore fluids from cores, peepers and gas hydrate samples from the mound were as well sampled and analyzed for chemical and isotopic compositions. In order to determine the impact of gas hydrate dissociation and/or methane venting across the seafloor on the ocean and atmosphere, the overlying seawater was sampled and thoroughly analyzed chemically and for methane C isotope ratios. At Bush hill the pore fluid chemistry varies significantly over short distances as well as within some of the specific sites monitored for 440 days, and gas venting is primarily focused. The pore fluid chemistry in the tub-warm and mussel shell fields clearly documented active gas hydrate and authigenic carbonate formation during the monitoring period. The advecting fluid is depleted in sulfate, Ca Mg, and Sr and is rich in methane; at the main vent sites the fluid is methane supersaturated, thus bubble plumes form. The subsurface hydrology exhibits both

  20. 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

  1. Analysis of sex hormones in groundwater using electron impact ionization

    Energy Technology Data Exchange (ETDEWEB)

    Gonschorowski, Graciele Pereira da Cruz, E-mail: graci_ju@yahoo.com.br [Universidade Estadual do Centro-Oeste (UNICENTRO), Guarapuava, PR (Brazil); Gonschorowski, Juliano dos Santos, E-mail: jgsantosbr@yahoo.com.br [Universidade Federal Tecnologica do Parana (UTFPR), Guarapuava, PR (Brazil); Shihomatsu, Helena M.; Bustillos, Jose Oscar Vega, E-mail: hmatsu@ipen.br, E-mail: ovega@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Limeira, Larissa, E-mail: larissa.limeira07@gmail.com [Centro Universitario FIEO (UNIFIEO), Sao Paulo, SP (Brazil)

    2013-07-01

    A wide range of estrogenic contaminants has been detected in the aquatic environment, both in natural and synthetic forms. Steroid hormones are endocrine-disrupting compounds, which affect the endocrine system at very low concentrations. This work presents the development of an analytical procedure for the determination of five sexual steroid hormones, 17β-estradiol, estrone, progesterone, and the synthetics contraceptives, 17α-ethynylestradiol and norgestrel in groundwater from Sao Paulo University campus, specifically at Institute of Energy and Nuclear Research (IPEN). The analytical procedure starting with the sample pre-treatment, where the samples were first filtered and then extracted through solid-phase extraction, using Strata-X cartridges, and ending with detection. The separation method used was gas chromatography (GC), and the detection method was mass spectrometry (MS). The ion source used was electron impact ionization which produced an electron beam generated by an incandescent tungsten/thorium filament, which collide with molecules of gas sample. This interaction between the electrons and molecules, produce ions of the sample. The detection limits 0.06μg.L{sup -1} for estrone, 0.13 μg. L{sup -1} for 17β-estradiol, 0.13 μg.L{sup -1} for 17α-ethynylestradiol, 0.49 μg.L{sup -1} for norgestrel and 0.02 μg.L{sup -1} for progesterone were detected in assays matrix. Validating tests were also used in this work. (author)

  2. Analysis of sex hormones in groundwater using electron impact ionization

    International Nuclear Information System (INIS)

    Gonschorowski, Graciele Pereira da Cruz; Gonschorowski, Juliano dos Santos; Shihomatsu, Helena M.; Bustillos, Jose Oscar Vega; Limeira, Larissa

    2013-01-01

    A wide range of estrogenic contaminants has been detected in the aquatic environment, both in natural and synthetic forms. Steroid hormones are endocrine-disrupting compounds, which affect the endocrine system at very low concentrations. This work presents the development of an analytical procedure for the determination of five sexual steroid hormones, 17β-estradiol, estrone, progesterone, and the synthetics contraceptives, 17α-ethynylestradiol and norgestrel in groundwater from Sao Paulo University campus, specifically at Institute of Energy and Nuclear Research (IPEN). The analytical procedure starting with the sample pre-treatment, where the samples were first filtered and then extracted through solid-phase extraction, using Strata-X cartridges, and ending with detection. The separation method used was gas chromatography (GC), and the detection method was mass spectrometry (MS). The ion source used was electron impact ionization which produced an electron beam generated by an incandescent tungsten/thorium filament, which collide with molecules of gas sample. This interaction between the electrons and molecules, produce ions of the sample. The detection limits 0.06μg.L -1 for estrone, 0.13 μg. L -1 for 17β-estradiol, 0.13 μg.L -1 for 17α-ethynylestradiol, 0.49 μg.L -1 for norgestrel and 0.02 μg.L -1 for progesterone were detected in assays matrix. Validating tests were also used in this work. (author)

  3. The impact of electronic cigarettes on the paediatric population.

    Science.gov (United States)

    Durmowicz, Elizabeth L

    2014-05-01

    To review the impact of electronic cigarettes (e-cigarettes) on children. Five electronic databases were searched through 31 December 2013. Studies in English that included data for children younger than 18 years of age were included. In addition, relevant data from articles identified during searches of the e-cigarette literature, relevant state survey data and paediatric voluntary adverse event reports submitted to the US Food and Drug Administration (FDA) were reviewed and included. Use of e-cigarettes by youth is increasing and is not limited to traditional cigarette smokers. Data regarding the reasons for youth e-cigarette initiation and ongoing use are limited. The effects of e-cigarette marketing and the availability of flavoured e-liquids on youth use are unknown. The abuse liability of e-cigarettes in youth is also not known. Unintentional exposures to e-cigarettes and e-liquids have been reported in children. The number of e-cigarette-related reports received by poison centres is increasing. No data are available on secondhand and thirdhand e-cigarette aerosol exposures in children. Data on the impact of e-cigarettes on children are extremely limited. The available data indicate that youth awareness is high and use is increasing rapidly. The extent to which e-cigarette use in youth will result in nicotine dependence and subsequent use of other tobacco products is unknown. e-cigarettes present risks of unintentional nicotine exposure and are potential choking hazards. A greater understanding of the impact of e-cigarettes on children is needed and will be important in the evaluation of the effects of these products on the public health.

  4. Electron-impact excitation of the potassium atom

    International Nuclear Information System (INIS)

    Phelps, J.O.; Solomon, J.E.; Korff, D.F.; Lin, C.C.; Lee, E.T.P.

    1979-01-01

    Absolute optical electron-impact excitation functions for 24 transitions of the sharp, principal, diffuse, and fundamental spectral series of potassium have been measured. The determination of the density of the potassium vapor in the collision chamber was made by measuring the degree of transmission, by the vapor, of potassium resonance radiation generated externally in a fluorescence cell. Direct excitation functions were determined for 14 states (5S, 6S, 7S, 8S, 4P, 5P, 6P, 7P, 3D, 5D, 6D, 5F, 6F, and 7F) with the aid of known radiative-transition probabilities. Theoretical calculations of these same 14 excitation functions, as well as 4D and 4F, were carried out by means of the Born approximation. The 4P, 5P, 5S, 3D, and 4D direct excitation functions at intermediate energies (10--25 eV) were also calculated by the method of multistate close coupling, neglecting projectile--target-electron exchange. The high-energy (above 100 eV) Born-approximation cross sections agree with the experimental results for 4P and for all S states, but are lower than experimental results, by 30--40%, for the D and F states. At intermediate energies the close-coupling excitation calculations agree well with the experimental excitation functions for 4P and 5P, but are significantly higher than experimental values for 5S and 3D. The discrepancies between the experimental and theoretical results are probably due to a combination of systematic experimental errors, errors in the available transition-probability values, and errors in the theoretical excitation functions introduced by the use of approximate excited-state wave functions (Hartree-Fock-Slater), by the neglect of projectile--target-electron exchange. The polarization of the 4P-4S and 3D-4P radiation produced by electron impact was measured, and the results were used to determine the direct excitation functions of the separate magnetic sublevels of the 4P state

  5. Production of the Q2 doubly excited states of the hydrogen molecule by electron impact in a single step

    Science.gov (United States)

    Santos, Leonardo O.; Rocha, Alexandre B.; Faria, Nelson Velho de Castro; Jalbert, Ginette

    2017-03-01

    We calculate the single step cross sections for excitation of Q 2 states of H2 and its subsequent dissociation. The cross section calculations were performed within the first Born approximation and the electronic wave functions were obtained via State-Averaged Multiconfigurational Self-Consistent Field followed by Configuration Interaction. We have assumed autoionization is the only important process competing with dissociation into neutral atoms. We have estimated its probability through a semi classical approach and compared with results of literature. Special attention was given to the Q 2 1Σg +(1) state which, as has been shown in a previous work, may dissociate into H(2 sσ) + H(2 sσ) fragments (some figures in this article are in colour only in the electronic version).

  6. Multiple-electron removal and molecular fragmentation of CO by fast F4+ impact

    International Nuclear Information System (INIS)

    Ben-Itzhak, I.; Ginther, S.G.; Carnes, K.D.

    1993-01-01

    Multiple-electron removal from and molecular fragmentation of carbon monoxide molecules caused by collisions with 1-MeV/amu F 4+ ions were studied using the coincidence time-of-flight technique. In these collisions, multiple-electron removal of the target molecule is a dominant process. Cross sections for the different levels of ionization of the CO molecule during the collision were determined. The relative cross sections of ionization decrease with increasing number of electrons removed in a similar way as seen in atomic targets. This behavior is in agreement with a two-step mechanism, where first the molecule is ionized by a Franck-Condon ionization and then the molecular ion dissociates. Most of the highly charged intermediate states of the molecule dissociate rapidly. Only CO + and CO 2+ molecular ions have been seen to survive long enough to be detected as molecular ions. The relative cross sections for the different breakup channels were evaluated for collisions in which the molecule broke into two charged fragments as well as for collisions where only a single charged molecular ion or fragment were produced. The average charge state of each fragment resulting from CO Q+ →C i+ +O j+ breakup increases with the number of electrons removed from the molecule approximately following the relationship bar i=bar j=Q/2 as long as K-shell electrons are not removed. This does not mean that the charge-state distribution is exactly symmetric, as, in general, removing electrons from the carbon fragment is slightly more likely than removing electrons from the oxygen due to the difference in binding energy. The cross sections for molecular breakup into a charged fragment and a neutral fragment drop rapidly with an increasing number of electrons removed

  7. Electron- and photon-impact ionization of furfural

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Ali, E.; Madison, D. H., E-mail: plimaovieira@fct.unl.pt, E-mail: madison@mst.edu, E-mail: michael.brunger@flinders.edu.au [Department of Physics, Missouri University of Science and Technology, Rolla, Missouri 65409 (United States); Nixon, K. L. [Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); School of Biology, Chemistry and Forensic Science, University of Wolverhampton, Wolverhampton WV1 1LY (United Kingdom); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt, E-mail: madison@mst.edu, E-mail: michael.brunger@flinders.edu.au [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Hubin-Franskin, M.-J.; Delwiche, J. [Départment de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège 1 (Belgium); Ning, C. G. [State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084 (China); Colgan, J. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Murray, A. J. [Photon Science Institute, School of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom); and others

    2015-11-14

    The He(I) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green’s function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″  +  21a′ highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.

  8. Electron- and photon-impact ionization of furfural

    Science.gov (United States)

    Jones, D. B.; Ali, E.; Nixon, K. L.; Limão-Vieira, P.; Hubin-Franskin, M.-J.; Delwiche, J.; Ning, C. G.; Colgan, J.; Murray, A. J.; Madison, D. H.; Brunger, M. J.

    2015-11-01

    The He(i) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green's function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″ + 21a' highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.

  9. Electron- and photon-impact ionization of furfural

    International Nuclear Information System (INIS)

    Jones, D. B.; Ali, E.; Madison, D. H.; Nixon, K. L.; Limão-Vieira, P.; Hubin-Franskin, M.-J.; Delwiche, J.; Ning, C. G.; Colgan, J.; Murray, A. J.

    2015-01-01

    The He(I) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green’s function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″  +  21a′ highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average

  10. Electron-impact single and double ionization of W

    International Nuclear Information System (INIS)

    Pindzola, M S; Loch, S D; Foster, A R

    2017-01-01

    Electron-impact single and double ionization cross sections for the W atom are calculated using a semi-relativistic distorted-wave method. The cross sections include contributions from single direct ionization, double direct ionization and excitation-autoionization. Branching ratio calculations are made to determine whether an excitation may contribute to single or double ionization. We check the accuracy of the semi-relativistic distorted-wave calculations for direct ionization of various subshells by comparison with fully-relativistic distorted-wave calculations. We also check the accuracy of the perturbative distorted-wave calculations for direct ionization of the outer most subshells by comparison with non-perturbative time-dependent close-coupling calculations. (paper)

  11. Electron-impact ionization of atomic ions: Theoretical results

    Energy Technology Data Exchange (ETDEWEB)

    Loch, S D; Burgos, J M Munoz; Ballance, C P; Ludlow, J; Lee, T-G; Fogle, M; Pindzola, M S [Auburn University, Auburn, AL 36849 (United States); Griffin, D C [Rollins College, Winter Park, FL 32789 (United States); Yumak, A; Yavuz, I; Altun, Z, E-mail: loch@physics.auburn.ed [Marmara University, Istanbul (Turkey)

    2009-11-15

    A brief overview is given of theoretical results for electron-impact ionization of atoms and ions. A description is given of the main theoretical methods, along with the databases where the data are archived. It is shown that for light species, ground and metastable ionization cross sections are in reasonable agreement with experiment when non-perturbative data are used for the near neutrals and distorted wave data are used for ions greater than a few times ionized. Some discrepancies between theory and experiment still remain for systems with open d and open p subshells. The sensitivity of ionization rate coefficients to the near threshold part of the ionization cross section is shown. The role of excited states in effective ionization rate coefficients is demonstrated and recent excited state ionization cross section results for H, He, He{sup +}, B{sup 2+} and Ne are presented.

  12. Coherence in electron-impact excitation of helium

    International Nuclear Information System (INIS)

    Batelaan, Hermanus.

    1991-01-01

    This thesis describes an experimental study into the electron-impact excitation to the 3 3 P, 3 1 D and 3 3 D states of Helium. The scattered electron and the photon, emitted by the excited atom, are measured in coincidence. The parameters, which can be varied, are the scattering angle and the kinetic energy of the projectile. Two parameters, which are used to characterize the excited state, are the angular momentum transferred to the atom, L perpendicular, and the alignment angle γ. It is shown that results of measurements on 3 1 D excitation with photon detection perpendicular to the scattering plane do not agree in the small scattering angle region with any of the model calculations currently available. Remarkable is the sign of L perpendicular, which appears to start of negatively at 60 eV. It is shown that for 3 3 P excitation the predicted large value of γ is indeed found experimentally. This supports the suggestion that exchange scattering is underestimated in model calculations for 1 P excitation. Another result is that for 1 P and 3 P excitation the behaviour of L perpendicular as a function of the scattering angle can be related at different impact energies with the help of a partial wave expansion. A scaling relation can be formulated for the behaviour of L perpendicular. The influence of a negative ion resonance to excitation of the 3 3 D state is investigated. Both in coincidence and non-coincidence measurements the presence of the resonance yields information on both the direct and indirect excitation of the 3 3 D state. It is shown that the coincident measurement gives an unique opportunity to determine the excited 3 3 D state completely. Results of measurements with photon detection in the scattering plane are given. They supplement previous 3 1 D and 3 3 D results and allow physical parameters, such as L perpendicular and γ, to be obtained. (H.W.). 132 refs.; 20 figs.; 18 tabs

  13. Electron impact ionisation cross-sections of 2-heptanone

    Science.gov (United States)

    Vacher, J. R.; Blin-Simiand, N.; Jorand, F.; Pasquiers, S.

    2005-01-01

    The electron impact ionisation of 2-heptanone between 13 and 78 eV is studied using mass spectrometry. CH3C(O)CH2CH2CH2CH2CH3+ and fragment ions are produced with a total cross-section of 5 × 10-16 cm2 towards 50 eV. Two ions, identified as CH3CO+ (43 amu) and CH3C(OH)CH2+ (58 amu), contribute to about 60% of the total cross-section for electron energies above the ionisation threshold. The detected ions are identified using ab initio calculations. For E = 14 eV, the ion of 58 amu is the most abundant followed by an ion of 59 amu identified as being CH3C(OH)CH3+; they result from a bond cleavage with one or two H atom rearrangements. For E >= 48 eV, the ion of 43 amu is the most abundant; it results from an [alpha]-cleavage reaction in the molecular ion.

  14. Electron impact ionisation cross sections of iron oxides

    Science.gov (United States)

    Huber, Stefan E.; Mauracher, Andreas; Sukuba, Ivan; Urban, Jan; Maihom, Thana; Probst, Michael

    2017-12-01

    We report electron impact ionisation cross sections (EICSs) of iron oxide molecules, FexOx and FexOx+1 with x = 1, 2, 3, from the ionisation threshold to 10 keV, obtained with the Deutsch-Märk (DM) and binary-encounter-Bethe (BEB) methods. The maxima of the EICSs range from 3.10 to 9 . 96 × 10-16 cm2 located at 59-72 eV and 5.06 to 14.32 × 10-16 cm2 located at 85-108 eV for the DM and BEB approaches, respectively. The orbital and kinetic energies required for the BEB method are obtained by employing effective core potentials for the inner core electrons in the quantum chemical calculations. The BEB cross sections are 1.4-1.7 times larger than the DM cross sections which can be related to the decreasing population of the Fe 4s orbitals upon addition of oxygen atoms, together with the different methodological foundations of the two methods. Both the DM and BEB cross sections can be fitted excellently to a simple analytical expression used in modelling and simulation codes employed in the framework of nuclear fusion research. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80308-2.

  15. Electron-impact excitation autoionization of Ga II

    International Nuclear Information System (INIS)

    Pindzola, M.S.; Griffin, D.C.; Bottcher, C.

    1982-01-01

    The general-reaction theory of Feshbach is applied, within the framework of the distorted-wave approximation, to the calculation of excitation-autoionization resonances in the electron-impact ionization of Ga + . Although the spectrum of autoionizing levels for Ga + is quite complex, we focus our attention on the important 3d 10 4s 2 → 3d 9 4s 2 4p inner-shell excitations. For excitation of the 3d 9 4s 2 4p 1 P 1 autoionizing level we make a general-reaction-theory calculation for the dominant partial-wave cross section and compute a typical resonance profile in the ejected-electron differential cross section. We find that the quantum-mechanical interference between the direct and indirect processes has a small effect on the total ionization cross section. Employing an independent-processes approximation we calculate excitation-autoionization contributions to all twelve levels of the 3d 9 4s 2 4p configuration. Using the results of our calculations and their comparison with a recent crossed-beam experiment by Rogers et al., we discuss the accuracy of the distorted-wave method and the effects of configuration interaction on energy levels and excitation cross sections

  16. Electron impact ionization of highly charged lithiumlike ions

    International Nuclear Information System (INIS)

    Wong, K.L.

    1992-10-01

    Electron impact ionization cross sections can provide valuable information about the charge-state and power balance of highly charged ions in laboratory and astrophysical plasmas. In the present work, a novel technique based on x-ray measurements has been used to infer the ionization cross section of highly charged lithiumlike ions on the Livermore electron beam ion trap. In particular, a correspondence is established between an observed x ray and an ionization event. The measurements are made at one energy corresponding to approximately 2.3 times the threshold energy for ionization of lithiumlike ions. The technique is applied to the transition metals between Z=22 (titanium, Ti 19+ ) and Z=26 (iron, Fe 23+ ) and to Z=56 (barium, Ba 53+ ). The results for the transition metals, which have an estimated 17-33% uncertainty, are in good overall agreement with a relativistic distorted-wave calculation. However, less good agreement is found for barium, which has a larger uncertainty. Methods for properly accounting for the polarization in the x-ray intensities and for inferring the charge-state abundances from x-ray observations, which were developed for the ionization measurements, as well as an x-ray model that assists in the proper interpretation of the data are also presented

  17. Electron-impact ionization cross section of rubidium

    International Nuclear Information System (INIS)

    Kim, Y.; Migdalek, J.; Siegel, W.; Bieron, J.

    1998-01-01

    A theoretical model for electron-impact ionization cross section has been applied to Rb and the theoretical cross section (from the threshold to 1 keV in incident energy) is in good agreement with the recent experimental data obtained using Rb atoms trapped in a magneto-optical trap. The theoretical model, called the binary-encounter endash dipole (BED) model, combines a modified Mott cross section with the high-energy behavior of Born cross sections. To obtain the continuum dipole oscillator strength df/dE of the 5s electron required in the BED model, we used Dirac-Fock continuum wave functions with a core polarization potential that reproduced the known position of the Cooper minimum in the photoionization cross section. For inner-shell ionization, we used a simpler version of df/dE, which retained the hydrogenic shape. The contributions of the 4p→4d, 5s, and 5p autoionizing excitations were estimated using the plane-wave Born approximation. As a by-product, we also present the dipole oscillator strengths for the 5s→np 1/2 and 5s→np 3/2 transitions for high principal quantum numbers n near the ionization threshold obtained from the Dirac-Fock wave functions with the same core polarization potential as that used for the continuum wave functions. copyright 1998 The American Physical Society

  18. Electron-impact-excitation cross sections of hydrogenlike ions

    International Nuclear Information System (INIS)

    Fisher, V.I.; Ralchenko, Y.V.; Bernshtam, V.A.; Goldgirsh, A.; Maron, Y.; Vainshtein, L.A.; Bray, I.; Golten, H.

    1997-01-01

    Convergent close-coupling (CCC) and Coulomb-Born with exchange and normalization (CBE) methods are used to study electron-impact excitation of hydrogenlike ions. The nl→n ' l ' cross sections demonstrate (i) good agreement between the CCC and CBE results, (ii) a scaling over ion nuclear charge z, (iii) a domination of the dipole (l ' =l±1) contributions in total n→n ' cross sections, and (iv) significant effect of electron exchange in the energy range x n,n ' ). For ions with z>5 the n→n ' cross sections obtained in the CCC and CBE approximations agree with each other to better than 10% for any x. An accuracy of the cross sections scaling over z 4 depends on z: for z=6 endash 18 the scaling is accurate to better than 10% (quantitative analysis is done for n ' 4 scaling more significantly (at x about unity). The n→n ' cross sections are presented by a formula which fits our CCC and CBE results with an accuracy to better than 10% (for transitions with n ' 5). The new Gaunt factor G(x) suggested for the widely used Van Regemorter formula [Astrophys. J. 136, 906 (1962)] makes this formula accurate to better than 50% in the x>3 range and to better than 20% in the x>100 range. It is shown that the semiempirical formula by Vainshtein, Sobelman, and Yukov provides an accuracy to better than 50% for any incident electron energy. For x<2 this formula is accurate to better than 30%. These accuracy assessments are based on a comparison with our CCC and CBE results. copyright 1997 The American Physical Society

  19. Cross Sections for Inner-Shell Ionization by Electron Impact

    Energy Technology Data Exchange (ETDEWEB)

    Llovet, Xavier, E-mail: xavier@ccit.ub.edu [Centres Científics i Tecnològics, Universitat de Barcelona, Lluís Solé i Sabarís 1-3, 08028 Barcelona (Spain); Powell, Cedric J. [Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8370 (United States); Salvat, Francesc [Facultat de Física (ECM and ICC), Universitat de Barcelona, Diagonal 645, 08028 Barcelona (Spain); Jablonski, Aleksander [Institute of Physical Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, 01-224 Warsaw (Poland)

    2014-03-15

    An analysis is presented of measured and calculated cross sections for inner-shell ionization by electron impact. We describe the essentials of classical and semiclassical models and of quantum approximations for computing ionization cross sections. The emphasis is on the recent formulation of the distorted-wave Born approximation by Bote and Salvat [Phys. Rev. A 77, 042701 (2008)] that has been used to generate an extensive database of cross sections for the ionization of the K shell and the L and M subshells of all elements from hydrogen to einsteinium (Z = 1 to Z = 99) by electrons and positrons with kinetic energies up to 1 GeV. We describe a systematic method for evaluating cross sections for emission of x rays and Auger electrons based on atomic transition probabilities from the Evaluated Atomic Data Library of Perkins et al. [Lawrence Livermore National Laboratory, UCRL-ID-50400, 1991]. We made an extensive comparison of measured K-shell, L-subshell, and M-subshell ionization cross sections and of Lα x-ray production cross sections with the corresponding calculated cross sections. We identified elements for which there were at least three (for K shells) or two (for L and M subshells) mutually consistent sets of cross-section measurements and for which the cross sections varied with energy as expected by theory. The overall average root-mean-square deviation between the measured and calculated cross sections was 10.9% and the overall average deviation was −2.5%. This degree of agreement between measured and calculated ionization and x-ray production cross sections was considered to be very satisfactory given the difficulties of these measurements.

  20. LUNAR DUST GRAIN CHARGING BY ELECTRON IMPACT: COMPLEX ROLE OF SECONDARY ELECTRON EMISSIONS IN SPACE ENVIRONMENTS

    International Nuclear Information System (INIS)

    Abbas, M. M.; Craven, P. D.; LeClair, A. C.; Spann, J. F.; Tankosic, D.

    2010-01-01

    Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with radiation from nearby sources, or by electron/ion collisions by sticking or secondary electron emissions (SEEs). The high vacuum environment on the lunar surface leads to some unusual physical and dynamical phenomena involving dust grains with high adhesive characteristics, and levitation and transportation over long distances. Knowledge of the dust grain charges and equilibrium potentials is important for understanding a variety of physical and dynamical processes in the interstellar medium, and heliospheric, interplanetary/planetary, and lunar environments. It has been well recognized that the charging properties of individual micron-/submicron-size dust grains are expected to be substantially different from the corresponding values for bulk materials. In this paper, we present experimental results on the charging of individual 0.2-13 μm size dust grains selected from Apollo 11 and 17 dust samples, and spherical silica particles by exposing them to mono-energetic electron beams in the 10-200 eV energy range. The dust charging process by electron impact involving the SEEs discussed is found to be a complex charging phenomenon with strong particle size dependence. The measurements indicate substantial differences between the polarity and magnitude of the dust charging rates of individual small-size dust grains, and the measurements and model properties of corresponding bulk materials. A more comprehensive plan of measurements of the charging properties of individual dust grains for developing a database for realistic models of dust charging in astrophysical and lunar environments is in progress.

  1. Lunary Dust Grain Charging by Electron Impact: Complex Role of Secondary Electron Emissions in Space Environments

    Science.gov (United States)

    Abbas, M. M.; Tankosic, D.; Crave, P. D.; LeClair, A.; Spann, J. F.

    2010-01-01

    Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with radiation from nearby sources, or by electron/ion collisions by sticking or secondary electron emissions (SEES). The high vacuum environment on the lunar surface leads to some unusual physical and dynamical phenomena involving dust grains with high adhesive characteristics, and levitation and transportation over long distances. Knowledge of the dust grain charges and equilibrium potentials is important for understanding a variety of physical and dynamical processes in the interstellar medium, and heliospheric, interplanetary/ planetary, and lunar environments. It has been well recognized that the charging properties of individual micron-/submicron-size dust grains are expected to be substantially different from the corresponding values for bulk materials. In this paper, we present experimental results on the charging of individual 0.2-13 m size dust grains selected from Apollo 11 and 17 dust samples, and spherical silica particles by exposing them to mono-energetic electron beams in the 10-200 eV energy range. The dust charging process by electron impact involving the SEES discussed is found to be a complex charging phenomenon with strong particle size dependence. The measurements indicate substantial differences between the polarity and magnitude of the dust charging rates of individual small-size dust grains, and the measurements and model properties of corresponding bulk materials. A more comprehensive plan of measurements of the charging properties of individual dust grains for developing a database for realistic models of dust charging in astrophysical and lunar environments is in progress.

  2. Minimal impact of an electronic medical records system.

    Science.gov (United States)

    Tall, Jill M; Hurd, Marie; Gifford, Thomas

    2015-05-01

    Electronic medical records (EMRs) implementation in hospitals and emergency departments (EDs) is becoming increasingly more common. The purpose of this study was to determine the impact of an EMR system on patient-related factors that correlate to ED workflow efficiency. A retrospective chart review assessed monthly census reports of all patients who registered and were treated to disposition during conversion from paper charts to an EMR system. The primary outcome measurement was an analysis of the time of registration to discharge or total ED length of stay as well as rate of those who left without being seen, eloped, or left against medical advice. These data were recorded from 3 periods, for 18 months: before installation of the EMR system (pre-EMR), during acclimation to the EMR, and post acclimation (post-EMR). A total of 61626 individual patient records were collected and analyzed. The total ED length of stay across all patient subtypes was not significantly affected by the installation of the hospital-wide EMR system (P = .481); however, a significant decrease was found for patients who were admitted to the hospital from the ED (P .25). Installation of a hospital-wide EMR system had minimal impact on workflow efficiency parameters in an ED. Copyright © 2015 Elsevier Inc. All rights reserved.

  3. Site selective dissociation of ozone upon core excitation

    International Nuclear Information System (INIS)

    Mocellin, A.; Mundim, M.S.P.; Coutinho, L.H.; Homem, M.G.P.; Naves de Brito, A.

    2007-01-01

    We present new measurements applied to core excitation of ozone molecule using to analyze the dissociation channels the photo-electron-photo-ion coincidence (PEPICO) and the photo-electron-photo-ion-photo-ion coincidence (PEPIPICO) technique. The new experimental set-up allows measuring O + /O + ion pair coincidences without discrimination. The dissociation channels of several core-excited states have been investigated. The relative yields of dissociation channels were determined from coincidence data. The core excitation from O terminal (O T ) or O central (O C ) induce different fragmentation; preferentially one bond is broken at the O terminal excitation and two bonds when O central is excited, showing site selectivity fragmentation of ozone upon core excitation. The ultra-fast dissociation of the O T 1s -1 7a 1 1 core-excited state is confirmed by the relative yield of dissociation

  4. Site selective dissociation of ozone upon core excitation

    Energy Technology Data Exchange (ETDEWEB)

    Mocellin, A. [Instituto de Fisica, Universidade de Brasilia-UnB, Box 04455, CEP 70919-970, Brasilia-DF (Brazil)], E-mail: mocellin@fis.unb.br; Mundim, M.S.P. [Instituto de Fisica, Universidade de Brasilia-UnB, Box 04455, CEP 70919-970, Brasilia-DF (Brazil); Coutinho, L.H. [Instituto de Quimica, Universidade Federal do Rio de Janeiro-UFRJ, Box 68563, CEP 21945-970, Rio de Janeiro-RJ (Brazil); Homem, M.G.P. [Laboratorio Nacional de Luz Sincrotron-LNLS, Box 6192, CEP 13084-971, Campinas-SP (Brazil); Naves de Brito, A. [Laboratorio Nacional de Luz Sincrotron-LNLS, Box 6192, CEP 13084-971, Campinas-SP (Brazil); Instituto de Fisica, Universidade de Brasilia-UnB, Box 04455, CEP 70919-970, Brasilia-DF (Brazil)

    2007-05-15

    We present new measurements applied to core excitation of ozone molecule using to analyze the dissociation channels the photo-electron-photo-ion coincidence (PEPICO) and the photo-electron-photo-ion-photo-ion coincidence (PEPIPICO) technique. The new experimental set-up allows measuring O{sup +}/O{sup +} ion pair coincidences without discrimination. The dissociation channels of several core-excited states have been investigated. The relative yields of dissociation channels were determined from coincidence data. The core excitation from O terminal (O{sub T}) or O central (O{sub C}) induce different fragmentation; preferentially one bond is broken at the O terminal excitation and two bonds when O central is excited, showing site selectivity fragmentation of ozone upon core excitation. The ultra-fast dissociation of the O{sub T} 1s{sup -1}7a{sub 1}{sup 1} core-excited state is confirmed by the relative yield of dissociation.

  5. Electron-impact excitation of the In+ ion resonance line

    International Nuclear Information System (INIS)

    Gomonai, A.; OvcharenkO, E.; Imre, A.; Hutych, Yu.

    2004-01-01

    Full text: Study of the electron-impact excitation of the In + ion is important not only for atomic structure research, but also for applications to astrophysics, analytical techniques and fusion research, as well as for new applications of this ion such as a component of solid state laser media and as a source for an optical frequency standart. The energy dependence of the electron-impact excitation of the In + ion resonance line was studied by spectroscopic method using the crossed-beam technique in the energy range from the threshold up to 300 eV for the following process: e + In + (4d 10 5s 2 ) 1 S 0 e' + In + (4d 10 5s5p) 1 P 0 1 e' + In + (4d 10 5s 2 ) 1 S 0 +h (1) Process (1) includes the direct electron-impact excitation of the 5s5p 1 P 0 1 state from the ground 5s 2 1 S 0 state, as well as the contribution of the cascade transitions and resonance processes: In + (4d 10 5s nln 1 l 1 , 4d 10 5p 2 nl, 4d 9 5s 2 nln 1 l 1 ) In + (4d 10 5s 2 ) 1 S 0 + e' (2) The peculiarity of this investigation is the presence of low lying metastable states and high temperature (T1250K) of atomic vapour. The ions produced in the ion source on the heated tantalum surface were extracted, focused and accelerated by a system of ion optical lenses into a beam (E i = 700eV, I i (11.4)10 -6 A), separated from neutral atoms by means of a 90 deg electrostatic selector and crossed at the right angle by the ribbon electron beam (E e = (7300)eV, Ie = (610)10 -5 A, 0 1/2 (0.40.5)eV) in the collision region (at P 10 -8 Torr) [1]. Radiation observed at 90 deg with respect to the beam intersection plane was spectrally separated by a 70 deg vacuum monochromator (d/dl = 1.7nm/mm) based on the Seya- Namioka scheme and detected by a photomultiplier. The measurements and experimental data processing were realised by means of a PC. The drop of the energy dependence of the excitation cross section obey the E -1 lnE rule specific for the optically allow transitions. A distinct structure in the energy

  6. Dissociative photoionization of molecular hydrogen. A joint experimental and theoretical study of the electron-electron correlations induced by XUV photoionization and nuclear dynamics on IR-laser dressed transition states

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Andreas

    2015-01-13

    In this thesis, the dissociative single-ionization of molecular hydrogen is investigated in a kinematically complete experiment by employing extreme ultraviolet attosecond pulse trains and infrared femtosecond laser pulses. Induced by the absorption of a single XUV photon, a pronounced energy-dependent asymmetry of the relative emission direction of the photoelectron and the ion is observed. The asymmetry pattern is explained in terms of an interference of two ionization pathways involving a doubly-excited state. This interpretation is validated by a semi-classical model which only takes the nuclear motion into account. Using this model and the observed asymmetry, it is furthermore possible to disentangle the two dissociation pathways which allows for the determination of the autoionization lifetime of the contributing doubly-excited state as a function of the internuclear distance. Moreover, using a pump-probe experiment the dissociation dynamics of molecular hydrogen is investigated. A time-delay dependent momentum distribution of the fragments is observed. With a combined quantum mechanical and semi-classical approach the mechanism giving rise to the observed time-dependence is identified in terms of an intuitive elevator mechanism.

  7. Duality in diffraction dissociations

    International Nuclear Information System (INIS)

    Santoro, Alberto.

    1977-01-01

    Diffractive dissociations (aN→a*πN) are naturally explained and a model that accounts for the three-variable correlation (mass-transfer-Jackson angle correlation) is presented. This model takes into account the three possible exchanges: t (pion), u(a*) and s(a) channel exchanger. The physical consequences of the model are: a strong mass-slope correlation due to the zeros of the amplitude, a factorization of diffractive dissociations (factorization of the Pomeron), the possibility of extending this model to double diffractive dissociation and diffraction by nuclei. This model was applied to the NN→NπN reaction. Using the usual parameters of the Deck model, a comparison is made with experiments for all available distributions. the strong slope of the peak at 1400 MeV is naturally explained [fr

  8. Coulomb interaction in atomic and nuclear physics: Inner-Shell excitation, Coulomb dissociation of nuclei, and nuclear polarizability in electronic atoms

    International Nuclear Information System (INIS)

    Hoffmann, B.

    1984-07-01

    In three chapters different physical situations are described which have commonly the Coulomb interaction as driving force. The first two chapters study the Coulomb interactions in connection with the excitation of inner electron shells and the Coulomb excitation of nuclei in first order. In the third part on effect ofthe Coulomb interaction between electronic shell and nucleus is treated in second order (nuclear polarization), and its effect on the isotopic and isomeric shift is studied. (orig./HSI) [de

  9. Kinematically complete study on electron impact ionisation of aligned hydrogen molecules

    Energy Technology Data Exchange (ETDEWEB)

    Senftleben, Arne

    2009-10-28

    Within the work presented here, single ionisation of spatially aligned hydrogen molecules by 200 eV electrons was studied in a kinematically complete experiment. For the first time, a comprehensive set of fully differential cross sections (FDCS) was obtained for this process on a molecular target. The direction of the internuclear axis was derived from the fragment emission of post-collision dissociation of the residual H{sub 2}{sup +} ion. Therefore, a protonic fragment was detected in coincidence with the two final-state electrons using a dedicated reaction microscope and sophisticated data analysis. For direct ionisation into the ionic ground state, existing theoretical cross sections for aligned molecules were tested. Additionally, we observed molecular frame angular distributions of Auger electrons emitted through dissociative autoionisation of H{sub 2}. Earlier findings of kinematically incomplete experiments were reproduced, but the FDCS reveal structures so far unknown. Furthermore, for random alignment, differential cross sections at two distinct values of the mean internuclear distance were obtained, providing new arguments in the current discussion on the nature of discrepancies observed between atomic and molecular collisions. (orig.)

  10. Dissociative symptoms in kleptomania.

    Science.gov (United States)

    Grant, Jon E

    2004-02-01

    Many patients with kleptomania report an altered state of consciousness during acts of theft. The purpose of this investigation was to clarify a possible link between dissociation and kleptomania, a disabling disorder whose phenomenology remains understudied. 26 adult outpatients who met DSM-IV criteria for kleptoania were administered the Dissociative Experiences Scale and compared to 22 normal controls. The patients with kleptomania had scores that differed significantly from those reported by normal controls. There were no statistically significant differences by sex. Because kleptomania patients seeking treatment with medication may differ from others with kleptomania, further studies are needed.

  11. Secondary-electron-production cross sections for electron-impact ionization of molecular nitrogen

    International Nuclear Information System (INIS)

    Goruganthu, R.R.; Wilson, W.G.; Bonham, R.A.

    1987-01-01

    Measurements of the double-differential cross section (DDCS), as a function of the ejected energy, angle, and primary energy for electron-impact ionization of molecular nitrogen are reported at incident energies of 200, 500, 1000, and 2000 eV. The ejection angle was varied from 30 0 to 150 0 in steps of 15 0 . The cross sections were obtained by use of a crossed-beam apparatus with an effusive gas source and a pulsed electron beam. Scattered and ejected electrons were energy analyzed by time-of-flight analysis from below 2 eV to the primary energy. The relative measurements were placed on an absolute scale by matching the experimental elastic differential cross sections to absolute measurements at each primary energy. Comparisons of the DDCS with previous reported values revealed significant differences. The DDCS were fitted to a Legendre polynomial expansion as a function of the ejection angle. Platzman plot analysis was carried out on the energy distributions determined from the fit coefficients. The total ionization cross sections at these primary energies were deduced from this plot. An autoionization feature at 2.3 eV was observed for the first time in measurements of this nature and has been assigned as due to a Rydberg state converging to the B 2 Σ/sub u/ + ionic state which decays to the X 2 Σ/sub g/ + ground state of N 2 + . An analysis of the autoionization lines observed in the present work in the range 0.4--2.5 eV is also presented

  12. Impact of electronic-cigarette refill liquid on rat testis.

    Science.gov (United States)

    El Golli, N; Rahali, D; Jrad-Lamine, A; Dallagi, Y; Jallouli, M; Bdiri, Y; Ba, N; Lebret, M; Rosa, J P; El May, M; El Fazaa, S

    2016-07-01

    Electronic cigarettes (e-cigarettes) are becoming the fashionable alternative to decrease tobacco smoking, although their impact on health has not been fully assessed yet. The present study was designed to compare the impact of e-cigarette refill liquid (e-liquid) without nicotine to e-liquid with nicotine on rat testis. For this purpose, e-liquid with nicotine and e-liquid without nicotine (0.5 mg/kg of body weight) were administered to adult male Wistar rats via the intraperitoneally route during four weeks. Results showed that e-liquid with or without nicotine leads to diminished sperm density and viability, such as a decrease in testicular lactate dehydrogenase activity and testosterone level. Furthermore, quantitative real-time polymerase chain reaction (qRT-PCR) analysis identified a reduction in cytochrome P450 side-chain cleavage (P450 scc) and 17 beta-hydroxysteroid dehydrogenase (17βHSD) mRNA level, two key enzymes of steroidogenesis. Following e-liquid exposure, histopathological examination showed alterations in testis tissue marked by germ cells desquamation, disorganization of the tubular contents of testis and cell deposits in seminiferous tubules. Finally, analysis of oxidative stress status pointed an outbreak of antioxidant enzyme activities such as superoxide dismutase, catalase and gluthatione-S-transferase, as well as an important increase in sulfhydril group content. Taken together, these results indicate that e-liquid per se induces toxicity in Wistar rat testis, similar to e-liquid with nicotine, by disrupting oxidative balance and steroidogenesis.

  13. Dissociation and psychosis in dissociative identity disorder and schizophrenia.

    Science.gov (United States)

    Laddis, Andreas; Dell, Paul F

    2012-01-01

    Dissociative symptoms, first-rank symptoms of schizophrenia, and delusions were assessed in 40 schizophrenia patients and 40 dissociative identity disorder (DID) patients with the Multidimensional Inventory of Dissociation (MID). Schizophrenia patients were diagnosed with the Structured Clinical Interview for the DSM-IV Axis I Disorders; DID patients were diagnosed with the Structured Clinical Interview for DSM-IV Dissociative Disorders-Revised. DID patients obtained significantly (a) higher dissociation scores; (b) higher passive-influence scores (first-rank symptoms); and (c) higher scores on scales that measure child voices, angry voices, persecutory voices, voices arguing, and voices commenting. Schizophrenia patients obtained significantly higher delusion scores than did DID patients. What is odd is that the dissociation scores of schizophrenia patients were unrelated to their reports of childhood maltreatment. Multiple regression analyses indicated that 81% of the variance in DID patients' dissociation scores was predicted by the MID's Ego-Alien Experiences Scale, whereas 92% of the variance in schizophrenia patients' dissociation scores was predicted by the MID's Voices Scale. We propose that schizophrenia patients' responses to the MID do not index the same pathology as do the responses of DID patients. We argue that neither phenomenological definitions of dissociation nor the current generation of dissociation instruments (which are uniformly phenomenological in nature) can distinguish between the dissociative phenomena of DID and what we suspect are just the dissociation-like phenomena of schizophrenia.

  14. Electron-attachment processes

    International Nuclear Information System (INIS)

    Christophorou, L.G.; McCorkle, D.L.; Christodoulides, A.A.

    1982-01-01

    Topics covered include: (1) modes of production of negative ions, (2) techniques for the study of electron attachment processes, (3) dissociative electron attachment to ground-state molecules, (4) dissociative electron attachment to hot molecules (effects of temperature on dissociative electron attachment), (5) molecular parent negative ions, and (6) negative ions formed by ion-pair processes and by collisions of molecules with ground state and Rydberg atoms

  15. Dissociative Identity Disorder

    Science.gov (United States)

    Schmidt, Tom

    2007-01-01

    Few psychological disorders in the Diagnostic Statistical Manual have generated as much controversy as Dissociative Identity Disorder (DID). For the past 35 years diagnoses of DID, previously referred to as Multiple Personality Disorder (MPD), have increased exponentially, causing various psychological researchers and clinicians to question the…

  16. Economic impacts of power electronics on electricity distribution systems

    International Nuclear Information System (INIS)

    Duarte, Carlos Henrique; Schaeffer, Roberto

    2010-01-01

    To achieve more efficient energy use, power electronics (PEs) may be employed. However, these introduce nonlinear loads (NLLs) into the system by generating undesired frequencies that are harmonic in relation to (multiples of) the fundamental frequency (60 Hz in Brazil). Consequently, devices using PEs are more efficient but also contribute significantly to degradation of power quality. Besides this, both the conventional rules on design and operation of power systems and the usual premises followed in energy efficiency programs (without mentioning the electricity consumed by the devices themselves) consider the sinusoidal voltage and current waveforms at the fixed fundamental frequency of the power grid. Thus, analysis of electricity consumption reductions in energy efficiency programs that include the use of PEs considers the reduction of kWh to the final consumer but not the additional losses caused by the increase in harmonic distortion. This article contributes to a better understanding of this problem by reporting the results of a case study of the ownership and use of television sets (TV sets) to estimate the economic impacts of residential PEs on a mainly residential electricity distribution system. (author)

  17. Dissociative recombination of small molecular ions

    International Nuclear Information System (INIS)

    Mul, P.M.

    1981-01-01

    In this thesis an analysis is given of merged electron-ion beam experiment and work on dissociative recombination of molecular ions and electrons is described. Chapter II covers a brief introduction of the theory of dissociative recombination. In chapter III, a description is given of the merged electron-ion beam experiment and a method is described which allows the determination of the mean angle between the electron and ion trajectories in a merged electron-ion beam experiment. In chapter IV a paper on the three dominant atmospheric diatomic ions NO + , O 2 + and N 2 + is presented and in chapter V the dissociative recombination for N 2 H + and N 2 D + is discussed. In chapter VI two papers on the polyatomic ions of the carbon-containing molecular ions are presented, and in chapter VII a letter with some results of the work presented in more detail in the chapters IV, V and VI is presented. The magnitude and the energy dependence of the cross-section measured by the merged beam technique and by other techniques is compared and discussed. (Auth.)

  18. Neurophysiological correlates of dissociative symptoms

    NARCIS (Netherlands)

    Kruijs, van der S.J.M.; Bodde, N.M.G; Carrette, E.C.B.; Lazeron, R.H.C; Vonck, K.E.J.; Boon, P.A.J.M.; Langereis, G.R.; Cluitmans, P.J.M.; Feijs, L.M.G.; Hofman, P.A.M.; Backes, W.H.; Jansen, J.F.A.; Aldenkamp, A.P.

    2014-01-01

    Objective: Dissociation is a mental process with psychological and somatoform manifestations, which is closely related to hypnotic suggestibility and essentially shows the ability to obtain distance from reality. An increased tendency to dissociate is a frequently reported characteristic of patients

  19. Three dimensions of dissociative amnesia.

    Science.gov (United States)

    Dell, Paul F

    2013-01-01

    Principal axis factor analysis with promax rotation extracted 3 factors from the 42 memory and amnesia items of the Multidimensional Inventory of Dissociation (MID) database (N = 2,569): Discovering Dissociated Actions, Lapses of Recent Memory and Skills, and Gaps in Remote Memory. The 3 factors' shared variance ranged from 36% to 64%. Construed as scales, the 3 factor scales had Cronbach's alpha coefficients of .96, .94, and .93, respectively. The scales correlated strongly with mean Dissociative Experiences Scale scores, mean MID scores, and total scores on the Structured Clinical Interview for DSM-IV Dissociative Disorders-Revised (SCID-D-R). What is interesting is that the 3 amnesia factors exhibited a range of correlations with SCID-D-R Amnesia scores (.52, .63, and .70, respectively), suggesting that the SCID-D-R Amnesia score emphasizes gaps in remote memory over amnesias related to dissociative identity disorder. The 3 amnesia factor scales exhibited a clinically meaningful pattern of significant differences among dissociative identity disorder, dissociative disorder not otherwise specified-1, dissociative amnesia, depersonalization disorder, and nonclinical participants. The 3 amnesia factors may have greater clinical utility for frontline clinicians than (a) amnesia as discussed in the context of the Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition, nosology of the dissociative disorders or (b) P. Janet's (1893/1977 ) 4-fold classification of dissociative amnesia. The author recommends systematic study of the phenomenological differences within specific dissociative symptoms and their differential relationship to specific dissociative disorders.

  20. Excitation and ionization of highly charged ions by electron impact

    International Nuclear Information System (INIS)

    Sampson, D.H.

    1989-01-01

    Two approaches for very rapid calculation of atomic data for high temperature plasma modeling have been developed. The first uses hydrogenic basis states and has been developed and applied in many papers discussed in previous progress reports. Hence, it is only briefly discussed here. The second is a very rapid, yet accurate, fully relativistic approach that has been developed over the past two or three years. It is described in more detail. Recently it has been applied to large scale production of atomic data. Specifically, it has been used to calculate relativistic distorted wave collision strengths and oscillator strengths for the following: all transitions from the ground level to the n=3 and 4 excited levels in the 71 Neon-like ions with nuclear charge number Z in the range 22 ≤ Z ≤ 92; all transitions among the 2s 1/2 , 2p 1/2 and 2p 3/2 levels and from them to all nlj levels with n=3,4 and 5 in the 85 Li-like ions with 8 ≤ Z ≤ 92; all transitions among the 3s 1/2 , 3p 3/2 , 3d 3/2 and 3d 5/2 levels and from them to all nlj levels with n=4 and 5 in the 71 Na-like ions with 22 ≤ Z ≤ 92; and all transitions among 4s 1/2 , 4p 1/2 , 4p 3/2 , 4d 3/2 , 4d 5/2 , 4f 5/2 and 4f 7/2 levels and from them to all nlj levels with n=5 in the 33 Cu-like ions with 60 ≤ Z ≤ 92. Also the program has been extended to give cross-sections for excitation to specific magnetic sublevels of the target ion by an electron beam and very recently it has been extended to give relativistic distorted wave cross sections for ionization of highly charged ions by electron impact

  1. Coupling of Electron Transfer and Bond Dissociation Processes in Dinuclear Complexes with Rhodium and Iridium Reaction Centers Bridged by 2,2'-Bipyrimidine

    Czech Academy of Sciences Publication Activity Database

    Kaim, W.; Reinhardt, R.; Greulich, S.; Sieger, M.; Klein, A.; Fiedler, Jan

    2001-01-01

    Roč. 66, č. 2 (2001), s. 291-306 ISSN 0010-0765 R&D Projects: GA MŠk OC D15.10 Institutional research plan: CEZ:AV0Z4040901 Keywords : EPR spectroscopy * iridium complexes * rhodium complexes Subject RIV: CG - Electrochemistry Impact factor: 0.778, year: 2001

  2. Advances in the MQDT approach of electron/molecular cation reactive collisions: High precision extensive calculations for applications

    Directory of Open Access Journals (Sweden)

    Motapon O.

    2015-01-01

    Full Text Available Recent advances in the stepwise multichannel quantum defect theory approach of electron/molecular cation reactive collisions have been applied to perform computations of cross sections and rate coefficients for dissociative recombination and electron-impact ro-vibrational transitions of H2+, BeH+ and their deuterated isotopomers. At very low energy, rovibronic interactions play a significant role in the dynamics, whereas at high energy, the dissociative excitation strongly competes with all other reactive processes.

  3. Impact of generic substitution decision support on electronic prescribing behavior.

    Science.gov (United States)

    Stenner, Shane P; Chen, Qingxia; Johnson, Kevin B

    2010-01-01

    To evaluate the impact of generic substitution decision support on electronic (e-) prescribing of generic medications. The authors analyzed retrospective outpatient e-prescribing data from an academic medical center and affiliated network for July 1, 2005-September 30, 2008 using an interrupted time-series design to assess the rate of generic prescribing before and after implementing generic substitution decision support. To assess background secular trends, e-prescribing was compared with a concurrent random sample of hand-generated prescriptions. Proportion of generic medications prescribed before and after the intervention, evaluated over time, and compared with a sample of prescriptions generated without e-prescribing. The proportion of generic medication prescriptions increased from 32.1% to 54.2% after the intervention (22.1% increase, 95% CI 21.9% to 22.3%), with no diminution in magnitude of improvement post-intervention. In the concurrent control group, increases in proportion of generic prescriptions (29.3% to 31.4% to 37.4% in the pre-intervention, post-intervention, and end-of-study periods, respectively) were not commensurate with the intervention. There was a larger change in generic prescribing rates among authorized prescribers (24.6%) than nurses (18.5%; adjusted OR 1.38, 95% CI 1.17 to 1.63). Two years after the intervention, the proportion of generic prescribing remained significantly higher for e-prescriptions (58.1%; 95% CI 57.5% to 58.7%) than for hand-generated prescriptions ordered at the same time (37.4%; 95% CI 34.9% to 39.9%) (p<0.0001). Generic prescribing increased significantly in every specialty. Implementation of generic substitution decision support was associated with dramatic and sustained improvements in the rate of outpatient generic e-prescribing across all specialties.

  4. Kinetic electron emission from metal surfaces induced by impact of slow ions

    Czech Academy of Sciences Publication Activity Database

    Šroubek, Zdeněk; Lorinčík, Jan

    -, č. 625 (2014), s. 7-9 ISSN 0039-6028 R&D Projects: GA MŠk(CZ) ME10086 Institutional support: RVO:67985882 Keywords : Ion induced kinetic electron emission * Electronic excitation Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.925, year: 2014

  5. Electronic Publishing and Its Impact on Books and Libraries: An Overview with Comment and Recommendation.

    Science.gov (United States)

    Wang, Chih

    1986-01-01

    Reviews definitions and the scope, history, technological capabilities, and other significant issues of electronic publishing. Advantages and disadvantages of electronic publishing are compared to those of traditional publishing, and possible future impacts of electronic publishing on books and libraries are considered. (CDD)

  6. Dissociation of gaseous complex fluorides MMnF3 and MMnF4 (M= Li - Cs)

    International Nuclear Information System (INIS)

    Sidorov, L.N.; Gubarevich, V.D.

    1982-01-01

    Mass spectrometric determination of dissociation enthalpies of gaseous complex fluorides CsMnF 3 and CsMnF 4 into neutral and charged particles is carried out using techniques of isothermal evaporation, electron impact and study of ion-molecular equilibria. As a result formation enthalpy values of CsMnFsub(3 gas) and CsMnFsub(4 gas) at T=298 are obtained, being -285.4 and -359.9 kcal/mol respectively

  7. Impact of Microwaves on the Electron Cloud and Incoherent Effects

    CERN Document Server

    Decker, Franz Josef; Zimmermann, Frank

    2002-01-01

    We consider the use of microwaves for manipulating the electron cloud, describing an exploratory experiment at PEP-II as well as computer simulations of the electron cloud build-up in the presence of a microwave for an LHC dipole. We then show that the incoherent effects of the electron cloud - energy loss and transverse emittance growth due to scattering of the electrons - are negligible. This suggests that the disturbance of the coherent motion may be another possible application of microwaves, which could prevent beam emittance growth and beam loss.

  8. Control of secondary electrons from ion beam impact using a positive potential electrode

    Energy Technology Data Exchange (ETDEWEB)

    Crowley, T. P., E-mail: tpcrowley@xanthotechnologies.com; Demers, D. R.; Fimognari, P. J. [Xantho Technologies, LLC, Madison, Wisconsin 53705 (United States)

    2016-11-15

    Secondary electrons emitted when an ion beam impacts a detector can amplify the ion beam signal, but also introduce errors if electrons from one detector propagate to another. A potassium ion beam and a detector comprised of ten impact wires, four split-plates, and a pair of biased electrodes were used to demonstrate that a low-voltage, positive electrode can be used to maintain the beneficial amplification effect while greatly reducing the error introduced from the electrons traveling between detector elements.

  9. Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

    Science.gov (United States)

    Litman, Yair; Donadio, Davide; Ceriotti, Michele; Rossi, Mariana

    2018-03-01

    Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of these systems. In this work, we explore the impact of NQEs on the dissociation of water wires on stepped Pt(221) surfaces. By performing ab initio molecular dynamics simulations with van der Waals corrected density functional theory, we note that several competing minima for both intact and dissociated structures are accessible at finite temperatures, making it important to assess whether harmonic estimates of the quantum free energy are sufficient to determine the relative stability of the different states. We thus perform ab initio path integral molecular dynamics (PIMD) in order to calculate these contributions taking into account the conformational entropy and anharmonicities at finite temperatures. We propose that when adsorption is weak and NQEs on the substrate are negligible, PIMD simulations can be performed through a simple partition of the system, resulting in considerable computational savings. We then calculate the full contribution of NQEs to the free energies, including also anharmonic terms. We find that they result in an increase of up to 20% of the quantum contribution to the dissociation free energy compared with the harmonic estimates. We also find that the dissociation process has a negligible contribution from tunneling but is dominated by zero point energies, which can enhance the rate of dissociation by three orders of magnitude. Finally we highlight how both temperature and NQEs indirectly impact dipoles and the redistribution of electron density, causing work function changes of up to 0.4 eV with respect to static estimates. This quantitative determination of the change in the work function provides a possible approach to determine experimentally the most stable configurations of water

  10. The Impact of Electronic Communication Technology on Written Language

    Science.gov (United States)

    Hamzah, Mohd. Sahandri Gani B.; Ghorbani, Mohd. Reza; Abdullah, Saifuddin Kumar B.

    2009-01-01

    Communication technology is changing things. Language is no exception. Some language researchers argue that language is deteriorating due to increased use in electronic communication. The present paper investigated 100 randomly selected electronic mails (e-mails) and 50 short messaging system (SMS) messages of a representative sample of…

  11. The Impact of Electronic Communication on Writing. ERIC Digest.

    Science.gov (United States)

    Abdullah, Mardziah Hayati

    Noting that electronic communication places new demands on language that leads to interesting variations in written language use, this Digest summarizes insights gained from research on writing behavior and performance in the electronic age. It concludes that both the process and the content of writing are evolving in response to the increased use…

  12. Direct measurement of macroscopic electric fields produced by collective effects in electron-impact experiments

    International Nuclear Information System (INIS)

    Velotta, R.; Avaldi, L.; Camilloni, R.; Giammanco, F.; Spinelli, N.; Stefani, G.

    1996-01-01

    The macroscopic electric field resulting from the space charge produced in electron-impact experiments has been characterized by using secondary electrons of well-defined energy (e.g., Auger or autoionizing electrons) as a probe. It is shown that the measurement of the kinetic-energy shifts suffered by secondary electrons is a suitable tool for the analysis of the self-generated electric field in a low-density plasma. copyright 1996 The American Physical Society

  13. Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

    KAUST Repository

    Li, Jingrui

    2015-07-29

    The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene chromophores chemisorbed on zinc oxide via different spacer-anchor groups, have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

  14. Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

    KAUST Repository

    Li, Jingrui; Li, Hong; Winget, Paul; Bredas, Jean-Luc

    2015-01-01

    The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene chromophores chemisorbed on zinc oxide via different spacer-anchor groups, have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

  15. Dissociative charge exchange of H2+

    International Nuclear Information System (INIS)

    Bruijn, D. de.

    1983-01-01

    This thesis is devoted to molecular dissociation, in particular the dissociation of the hydrogen molecule H 2 arising from electron capture of its ion H 2 + in a collision. Thereby the important practical question how a chemical bond can be broken is implicitly addressed. This thesis opens (chapter I) with an overview of the available experimental approaches in molecular physics. Further the simple Demkov model for NRCE is described. In chapter II a novel experimental technique for measurements on dissociative processes is introduced which combines a high efficiency with a high energy resolution. A detailed description of the techniques applied in the detector, which has a high spatial and timing resolution with 30 μm and 350 psec FWHM respectively for the detection of one particle, is given in chapter III. A semi-classical theory for NRCE in the medium energy range between a diatomic molecular ion and an atom is developed in chapter IV. The experiments on dissociative charge exchange of H 2 + with Ar, Mg, Na and Cs targets at keV energies are described in Chapter V. The predissociation of the c 3 PIsub(u)-state of H 2 populated after charge exchange of H 2 with several targets at keV energies; is the subject of chapter VI. In chapter VII, orientational oscillations in the cross section for charge exchange of H 2 + with alkali targets are discussed. The last chapter deals with predissociation of highly excited states in H 2 . (Auth.)

  16. Thermodynamics of acid-base dissociation of several cathinones and 1-phenylethylamine, studied by an accurate capillary electrophoresis method free from the Joule heating impact.

    Science.gov (United States)

    Nowak, Paweł Mateusz; Woźniakiewicz, Michał; Mitoraj, Mariusz; Sagan, Filip; Kościelniak, Paweł

    2018-03-02

    Capillary electrophoresis is often used to the determination of the acid-base dissociation/deprotonation constant (pK a ), and the more advanced thermodynamic quantities describing this process (ΔH°, -TΔS°). Remarkably, it is commonly overlooked that due to insufficient dissipation of Joule heating the accuracy of parameters determined using a standard approach may be questionable. In this work we show an effective method allowing to enhance reliability of these parameters, and to estimate the magnitude of errors. It relies on finding a relationship between electrophoretic mobility and actual temperature, and performing pK a determination with the corrected mobility values. It has been employed to accurately examine the thermodynamics of acid-base dissociation of several amine compounds - known for their strong dependency of pK a on temperature: six cathinones (2-methylmethcathinone, 3-methylmethcathinone, 4-methylmethcathinone, α-pyrrolidinovalerophenone, methylenedioxypyrovalerone, and ephedrone); and structurally similar 1-phenylethylamine. The average pK a error caused by Joule heating noted at 25 °C was relatively small - 0.04-0.05 pH unit, however, a more significant inaccuracy was observed in the enthalpic and, in particular, entropic terms. An alternative correction method has also been proposed, simpler and faster, but not such effective in correcting ΔH°/-TΔS° terms. The corrected thermodynamic data have been interpreted with the aid of theoretical calculations, on a ground of the enthalpy-entropy relationships and the most probable structural effects accounting for them. Finally, we have demonstrated that the thermal dependencies of electrophoretic mobility, modelled during the correction procedure, may be directly used to find optimal temperature providing a maximal separation efficiency. Copyright © 2018 Elsevier B.V. All rights reserved.

  17. Mass spectrometric determination of partial electron impact ionization cross sections of No, No2, and N2O from threshold up to 180 eV

    International Nuclear Information System (INIS)

    Kim, Y. B.

    1982-01-01

    Electron impact ionization of nitric oxide (NO), nitrogen dioxide (NO 2 ) and nitrous oxide (N 2 O) has been studied as a function of electron energy up to 180 eV with a double focussing mass spectrometer Varian MAT CH5 and an improved Nier type electron impact ion source. Relative partial ionization cross sections were measured for the processes NO + + 2e, NO ++ + 3e, and NO 2 + e -> NO + 2 + 2e, NO ++ + 3e and N 2 O + e -> N 2 O + + 2e. An accurate measurement of the cross section ratios q(NO 2+ /NO)/q(NO + /NO) and q(NO 2 2 /NO 2 )/q(NO + 2 /NO 2 ) has been made. Relative cross section functions were calibrated absolutely with two different normalization methods. Moreover, both metastable and collision induced dissociations of N 2 O + were studied quantitatively using the technique of decoupling the acceleration and deflection electric fields. Using the n- th root extrapolation the following ionization potentials have been derived from the cross section functions near threshold: NO + (X 1 Σ + ); NO ++ ; NO + 2 ; NO 2 ++ ; N 2 O + (X 2 π). These results are compared with previous measurements and theoretical calculations, where available. Part of the results presented have been already published in seven papers by the author. (Author)

  18. Comparison of the PCI distortion effects on the Auger lineshape for electron and photon impact ionization

    International Nuclear Information System (INIS)

    Paripas, B.; Vitez, G.; Vikor, Gy.; Tokesi, K.; Sankari, R.; Calo, A.

    2005-01-01

    The distortion effects of the post-collision interaction (PCI) on the Ar LMM Auger electron lineshape for electron and photon impact ionization have been calculated. The calculations were based on the eikonal model of Kuchiev and Sheinerman [Sov. Phys. - Tech. Phys. 32 (1987) 879]. It is shown that the Auger peak asymmetry depends on the emission angle of the Auger electron relative to the primary beam (and the polarization vector of the photon beam). At a given excess energy, defined as the difference between the impact energy and the binding energy, the absolute value of the Auger peak asymmetry is always larger for electron impact ionization than for photoionization. At the same time, the angular dependence of the PCI distortion is stronger for photoionization. In both cases the Auger peak asymmetry has a maximum when the energy of the ejected electron and that of the Auger electron are nearly equal. The calculations are in good agreement with our previous experimental results

  19. A ballistic transport model for electronic excitation following particle impact

    Science.gov (United States)

    Hanke, S.; Heuser, C.; Weidtmann, B.; Wucher, A.

    2018-01-01

    We present a ballistic model for the transport of electronic excitation energy induced by keV particle bombardment onto a solid surface. Starting from a free electron gas model, the Boltzmann transport equation (BTE) is employed to follow the evolution of the temporal and spatial distribution function f (r → , k → , t) describing the occupation probability of an electronic state k → at position r → and time t. Three different initializations of the distribution function are considered: i) a thermal distribution function with a locally and temporally elevated electron temperature, ii) a peak excitation at a specific energy above the Fermi level with a quasi-isotropic distribution in k-space and iii) an anisotropic peak excitation with k-vectors oriented in a specific transport direction. While the first initialization resembles a distribution function which may, for instance, result from electronic friction of moving atoms within an ion induced collision cascade, the peak excitation can in principle result from an autoionization process after excitation in close binary collisions. By numerically solving the BTE, we study the electronic energy exchange along a one dimensional transport direction to obtain a time and space resolved excitation energy distribution function, which is then analyzed in view of general transport characteristics of the chosen model system.

  20. Vibrational and electronic excitation of hexatriacontane thin films by low energy electron impact

    International Nuclear Information System (INIS)

    Vilar, M.R.; Schott, M.; Pfluger, P.

    1990-01-01

    Thin polycrystalline films of hexatriacontane (HTC) were irradiated with low energy (E=0.5--15 eV) electrons, and off-specular backscattered electron spectra were measured. Below E∼7 eV, single and multiple vibrational excitations only are observed, which relax the electrons down to the bottom of the HTC conduction band. Due to the negative electron affinity of HTC, thermal electrons are emitted into vacuum. Structure in the backscattered electron current at kinetic energies about 1.5 and 4 eV are associated to conduction band density of states. Above E∼7 eV, the dominant losses correspond to electronic excitations, excitons, or above a threshold (energy of the electron inside the HTC film) at 9.2±0.1 eV, electron--hole pair generation. The latter process is very efficient and reaches a yield of the order of one ∼11 eV. Evidence for chemical reaction above E∼4 eV is observed

  1. Data on ionization, excitation, dissociation and dissociative ionization of targets by helium ion bombardments, (1)

    International Nuclear Information System (INIS)

    Oda, Nobuo; Urakawa, Junji

    1984-03-01

    This report presents a compilation of the experimental data on cross sections for the ionization, excitation, dissociation and dissociative ionization processes of targets in helium ion impacts on atoms and molecules under a single collision condition. These measurements were carried out in the energy range from several keV to 3.5 MeV. A systematic survey has been made on the literatures from 1975 to the end of 1982. A list of references is also given, including relevant papers published before 1975. (author)

  2. Measurements of Lunar Dust Charging Properties by Electron Impact

    Science.gov (United States)

    Abbas, Mian M.; Tankosic, Dragana; Craven, Paul D.; Schneider, Todd A.; Vaughn, Jason A.; LeClair, Andre; Spann, James F.; Norwood, Joseph K.

    2009-01-01

    Dust grains in the lunar environment are believed to be electrostatically charged predominantly by photoelectric emissions resulting from solar UV radiation on the dayside, and on the nightside by interaction with electrons in the solar wind plasma. In the high vacuum environment on the lunar surface with virtually no atmosphere, the positive and negative charge states of micron/submicron dust grains lead to some unusual physical and dynamical dust phenomena. Knowledge of the electrostatic charging properties of dust grains in the lunar environment is required for addressing their hazardous effect on the humans and mechanical systems. It is well recognized that the charging properties of individual small micron size dust grains are substantially different from the measurements on bulk materials. In this paper we present the results of measurements on charging of individual Apollo 11 and Apollo 17 dust grains by exposing them to mono-energetic electron beams in the 10-100 eV energy range. The charging/discharging rates of positively and negatively charged particles of approx. 0.1 to 5 micron radii are discussed in terms of the sticking efficiencies and secondary electron yields. The secondary electron emission process is found to be a complex and effective charging/discharging mechanism for incident electron energies as low as 10-25 eV, with a strong dependence on particle size. Implications of the laboratory measurements on the nature of dust grain charging in the lunar environment are discussed.

  3. Total dissociation cross section of halo nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Formanek, J. [Karlova Univ., Prague (Czech Republic). Fakulta Matematicko-Fyzikalni; Lombard, R.J. [Paris-11 Univ., 91 - Orsay (France). Inst. de Physique Nucleaire

    1996-10-01

    Calculations of the total dissociation cross section is performed in the impact parameter representation. The case of {sup 11}Be and {sup 11}Li loosing one and two neutron(s), respectively, by collision on a {sup 12}C target, which remains in its ground state are discussed. The results are found to depend essentially on the rms radius of the halo wave function. (author). 12 refs.

  4. [Dissociative disorders and affective disorders].

    Science.gov (United States)

    Montant, J; Adida, M; Belzeaux, R; Cermolacce, M; Pringuey, D; Da Fonseca, D; Azorin, J-M

    2014-12-01

    The phenomenology of dissociative disorders may be complex and sometimes confusing. We describe here two cases who were initially misdiagnosed. The first case concerned a 61 year-old woman, who was initially diagnosed as an isolated dissociative fugue and was actually suffering from severe major depressive episode. The second case concerned a 55 year-old man, who was suffering from type I bipolar disorder and polyvascular disease, and was initially diagnosed as dissociative fugue in a mooddestabilization context, while it was finally a stroke. Yet dissociative disorders as affective disorder comorbidity are relatively unknown. We made a review on this topic. Dissociative disorders are often studied through psycho-trauma issues. Litterature is rare on affective illness comorbid with dissociative disorders, but highlight the link between bipolar and dissociative disorders. The later comorbidity often refers to an early onset subtype with also comorbid panic and depersonalization-derealization disorder. Besides, unipolar patients suffering from dissociative symptoms have more often cyclothymic affective temperament. Despite the limits of such studies dissociative symptoms-BD association seems to correspond to a clinical reality and further works on this topic may be warranted. Copyright © 2014 L’Encéphale. Published by Elsevier Masson SAS.. All rights reserved.

  5. Multiphoton dissociation of polyatomic molecules

    International Nuclear Information System (INIS)

    Schulz, P.A.

    1979-10-01

    The dynamics of infrared multiphoton excitation and dissociation of SF 6 was investigated under collision free conditions by a crossed laser-molecular beam method. In order to understand the excitation mechanism and to elucidate the requirements of laser intensity and energy fluence, a series of experiments were carried out to measure the dissociation yield dependences on energy fluence, vibrational temperature of SF 6 , the pulse duration of the CO 2 laser and the frequency in both one and two laser experiments. Translational energy distributions of the SF 5 dissociation product measured by time of flight and angular distributions and the dissociation lifetime of excited SF 6 as inferred from the observation of secondary dissociation of SF 5 into SF 4 and F during the laser pulse suggest that the dynamics of dissociation of excited molecules is dominated by complete energy randomization and rapid intramolecular energy transfer on a nanosecond timescale, and can be adequately described by RRKM theory. An improved phenomenological model including the initial intensity dependent excitation, a rate equation describing the absorption and stimulated emission of single photons, and the unimolecular dissociation of excited molecules is constructed based on available experimental results. The model shows that the energy fluence of the laser determines the excitation of molecules in the quasi-continuum and the excess energy with which molecules dissociate after the laser pulse. The role played by the laser intensity in multiphoton dissociation is more significant than just that of overcoming the intensity dependent absorption in the lowest levels. 63 references

  6. Electron-impact vibrational excitation of the hydroxyl radical in the nighttime upper atmosphere

    Science.gov (United States)

    Campbell, Laurence; Brunger, Michael J.

    2018-02-01

    Chemical processes produce vibrationally excited hydroxyl (OH) in a layer centred at an altitude of about 87 km in the Earth's atmosphere. Observations of this layer are used to deduce temperatures in the mesosphere and to observe the passage of atmospheric gravity waves. Due to the low densities and energies at night of electrons at the relevant altitude, it is not expected that electron-impact excitation of OH would be significant. However, there are unexplained characteristics of OH densities and radiative emissions that might be explained by electron impact. These are measurements of higher than expected densities of OH above 90 km and of emissions at higher energies that cannot be explained by the chemical production processes. This study simulates the role of electron impact in these processes, using theoretical cross sections for electron-impact excitation of OH. The simulations show that electron impact, even in a substantial aurora, cannot fully explain these phenomena. However, in the process of this investigation, apparent inconsistencies in the theoretical cross sections and reaction rates were found, indicating that measurements of electron-impact excitation of OH are needed to resolve these problems and scale the theoretical predictions to allow more accurate simulations.

  7. Dissociative State and Competence

    Directory of Open Access Journals (Sweden)

    Yu-Ju Lin

    2007-10-01

    Full Text Available This report presents the results of forensic evaluation of the civil competence of a case of alleged dissociative identity disorder (DID and discusses whether such dissociative states substantially jeopardize civil competence. A 40-year-old woman claimed that she had had many personalities since her college days. From the age of 37 to 40, she shopped excessively, which left her with millions of dollars of debt. She ascribed her shopping to a certain identity state, over which she had no control. (In this article, we use the term identity state to replace personality as an objective description of a mental state. She thus raised the petition of civil incompetence. During the forensic evaluation, it was found that the identity states were relatively stable and mutually aware of each other. The switch into another identity state was sometimes under voluntary control. The subject showed consistency and continuity in behavioral patterns across the different identity states, and no matter which identity state she was in, there was no evidence of impairment in her factual knowledge of social situations and her capacity for managing personal affairs. We hence concluded that she was civilly competent despite the claimed DID. Considering that the existence and diagnosis of DID are still under dispute and a diagnosis of DID alone is not sufficient to interdict a person's civil right, important clinical and forensic issues remain to be answered.

  8. Multiscale approach combining nonadiabatic dynamics with long-time radiative and non-radiative decay: Dissociative ionization of heavy rare-gas tetramers revisited

    Czech Academy of Sciences Publication Activity Database

    Janeček, Ivan; Janča, T.; Naar, P.; Kalus, R.; Gadéa, F. X.

    2013-01-01

    Roč. 138, č. 4 (2013), s. 1-12 ISSN 0021-9606 R&D Projects: GA MŠk ED2.1.00/03.0082 Institutional support: RVO:68145535 Keywords : atomic clusters * electromagnetic decays * electron impact dissociation * electron impact ionisation * isomerism * krypton * nonradiative transitions * xenon Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.122, year: 2013 http://jcp.aip.org/resource/1/jcpsa6/v138/i4/p044303_s1?isAuthorized=no

  9. Impact of electron-electron Coulomb interaction on the high harmonic generation process in graphene

    Science.gov (United States)

    Avetissian, H. K.; Mkrtchian, G. F.

    2018-03-01

    Generation of high harmonics in a monolayer graphene initiated by a strong coherent radiation field, taking into account electron-electron Coulomb interaction, is investigated. A microscopic theory describing the nonlinear optical response of graphene is developed. The Coulomb interaction of electrons is treated in the scope of dynamic Hartree-Fock approximation. The closed set of integrodifferential equations for the single-particle density matrix of a graphene quantum structure is solved numerically. The obtained solutions show the significance of many-body Coulomb interaction on the high harmonic generation process in graphene.

  10. Single ionization of helium by positron and electron impact

    International Nuclear Information System (INIS)

    Samanta, R; Purkait, M; Mandal, C R

    2012-01-01

    Four-body formalism of Boundary Corrected Continuum Intermediate State (BCCIS-4B) approximation is introduced to study the (e, 2e) reaction for Helium targets. The influence of the description of the ejected electron on triple differential cross sections is analyzed.

  11. Impact of CALS on Electronic Publishing Systems and Users.

    Science.gov (United States)

    Beazley, William G.

    1990-01-01

    The U.S. Department of Defense has begun using its buying power to enforce standards on the vendors and contractors of automatic data processing hardware and software. An example of this, the Computer-Aided Acquisition and Logistic Support (CALS) program, is described, and how it will affect electronic publishing systems is discussed. (five…

  12. Hyperglycemia associated dissociative fugue (organic dissociative disorder) in an elderly.

    Science.gov (United States)

    Ram, Dushad; Ashoka, H G; Gowdappa, Basavnna

    2015-01-01

    Inadequate glycemic control in patients with diabetes is known to be associated with psychiatric disorders such as depression, anxiety disorder, and cognitive impairment. However, dissociative syndrome has not been reported so far. Here we are reporting a case of repeated dissociative fugue associated with hyperglycemia, in an elderly with type II diabetes. Possible neurobiological mechanism has been discussed.

  13. Hyperglycemia associated dissociative fugue (organic dissociative disorder) in an elderly

    OpenAIRE

    Ram, Dushad; Ashoka, H. G; Gowdappa, Basavnna

    2015-01-01

    Inadequate glycemic control in patients with diabetes is known to be associated with psychiatric disorders such as depression, anxiety disorder, and cognitive impairment. However, dissociative syndrome has not been reported so far. Here we are reporting a case of repeated dissociative fugue associated with hyperglycemia, in an elderly with type II diabetes. Possible neurobiological mechanism has been discussed.

  14. Hyperglycemia associated dissociative fugue (organic dissociative disorder in an elderly

    Directory of Open Access Journals (Sweden)

    Dushad Ram

    2015-01-01

    Full Text Available Inadequate glycemic control in patients with diabetes is known to be associated with psychiatric disorders such as depression, anxiety disorder, and cognitive impairment. However, dissociative syndrome has not been reported so far. Here we are reporting a case of repeated dissociative fugue associated with hyperglycemia, in an elderly with type II diabetes. Possible neurobiological mechanism has been discussed.

  15. Impact of a new electronic handover system in surgery.

    LENUS (Irish Health Repository)

    Ryan, S

    2011-01-01

    Accurate handover of clinical information is imperative to ensure continuity of patient care, patient safety and reduction in clinical errors. Verbal and paper-based handovers are common practice in many institutions but the potential for clinical errors and inefficiency is significant. We have recently introduced an electronic templated signout to improve clarity of transfer of patient details post-surgical take. The aim of this study was to prospectively audit the introduction of this new electronic handover in our hospital with particular emphasis regarding efficacy and efficiency. The primary surrogate chosen to assess efficacy and efficiency was length of stay for those patients admitted through the emergency department. To do this we compared two separate, two-week periods before and after the introduction of this new electronic signout format. Users were not informed of the study. Information recorded on the signout included details of the emergency admissions, consults received on call and any issues with regard to inpatients. ASA grade, time to first intervention and admission diagnosis were also recorded. Our results show that introduction of this electronic signout significantly reduced median length of stay from five to four days (P=0.047). No significant difference in ASA grades, time to first intervention or overall admission diagnosis was obtained between the two time periods. In conclusion, this is the first study to show that the introduction of electronic signout post-call was associated with a significant reduction in patient length of stay and provided better continuity of care than the previously used paper-based handover.

  16. Compilation of excitation cross sections for He atoms by electron impact

    International Nuclear Information System (INIS)

    Kato, T.; Itikawa, Y.; Sakimoto, K.

    1992-03-01

    Experimental and theoretical data are compiled on the cross section for the excitation of He atoms by electron impact. The available data are compared graphically. The survey of the literature has been made through the end 1991. (author)

  17. 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)

  18. Electron double differential distribution in ionization of helium by 8 keV electron impact

    International Nuclear Information System (INIS)

    Chatterjee, S.; Agnihotri, A.; Mahtre, N.; Tribedi, L.C.; Kasthurirangan, S.

    2010-01-01

    Electrons emitted from He in collision with 8 keV electrons were measured in the energy range from 1 to 400 eV and wide range of observation angles between 30 deg and 150 deg. The measured energy and angular distribution of double differential cross sections (DOCS) of these electrons are compared with the theoretical calculation provided by R.D. Rivarola et al. The single differential cross sections (SDCS) are deduced by integrating the DDCSs over solid angle and emission energy. For the calculation of DDCS for He a first-order Born approximation is employed. Within the framework of this model, both the incident and the scattered electrons are described by plane waves, whereas the initial atomic bound state is described by a Lowdin's wavefunction and the final continuum state for the ionized electron is chosen taken into account the interaction between the emitted electron and the residual target at large asymptotic separations. The experimental data is in reasonably good agreement with the theoretical predictions. (author)

  19. Electron energy distributions and electron impact source functions in Ar/N{sub 2} inductively coupled plasmas using pulsed power

    Energy Technology Data Exchange (ETDEWEB)

    Logue, Michael D., E-mail: mdlogue@umich.edu; Kushner, Mark J., E-mail: mjkush@umich.edu [Department of Electrical Engineering and Computer Science, University of Michigan, 1301 Beal Ave., Ann Arbor, Michigan 48109-2122 (United States)

    2015-01-28

    In plasma materials processing, such as plasma etching, control of the time-averaged electron energy distributions (EEDs) in the plasma allows for control of the time-averaged electron impact source functions of reactive species in the plasma and their fluxes to surfaces. One potential method for refining the control of EEDs is through the use of pulsed power. Inductively coupled plasmas (ICPs) are attractive for using pulsed power in this manner because the EEDs are dominantly controlled by the ICP power as opposed to the bias power applied to the substrate. In this paper, we discuss results from a computational investigation of EEDs and electron impact source functions in low pressure (5–50 mTorr) ICPs sustained in Ar/N{sub 2} for various duty cycles. We find there is an ability to control EEDs, and thus source functions, by pulsing the ICP power, with the greatest variability of the EEDs located within the skin depth of the electromagnetic field. The transit time of hot electrons produced in the skin depth at the onset of pulse power produces a delay in the response of the EEDs as a function of distance from the coils. The choice of ICP pressure has a large impact on the dynamics of the EEDs, whereas duty cycle has a small influence on time-averaged EEDs and source functions.

  20. Electron-impact coherence parameters for 41 P 1 excitation of zinc

    Science.gov (United States)

    Piwiński, Mariusz; Kłosowski, Łukasz; Chwirot, Stanisław; Fursa, Dmitry V.; Bray, Igor; Das, Tapasi; Srivastava, Rajesh

    2018-04-01

    We present electron-impact coherence parameters (EICP) for electron-impact excitation of 41 P 1 state of zinc atoms for collision energies 40 eV and 60 eV. The experimental results are presented together with convergent close-coupling and relativistic distorted-wave approximation theoretical predictions. The results are compared and discussed with EICP data for collision energies 80 eV and 100 eV.

  1. Production of excited nitrogen atoms and ions by electron impact on nitrogen molecules

    International Nuclear Information System (INIS)

    Rall, D.L.A.; Anderson, L.W.; Lin, C.C.; Sharpton, F.A.

    1984-01-01

    Emission lines of the N atoms and N ions are produced by electron-beam dissociative excitation of N 2 molecules. The ns→3 /sub p/ (n=5 to 9), np→3s (n=3 to 7), nd→3 /sub p/ (n=4 to 8), nf→3d (n=4,5) transitions of N and the 3 /sub p/ →3s, 3d→3p, 4s→3p, 4p→3d, 4f→3d transitions of N + have been observed and optical emission cross sections at various incident electron energies have been measured. The energy dependence of the cross sections of the N emission lines is similar to that of the N + lines at high incident electron energies, but the low-energy behaviors are quite different. These features are explained by the mechanisms involved in the production of the excited N atoms and N + ions. Absolute optical emission cross sections for the N and N + lines are presented

  2. Electron lucky-drift impact ionization coefficients of ZnS : Mn

    Indian Academy of Sciences (India)

    can also be used to calculate the impact ionization coefficients of high electron energy of. ZnS:Mn without ... Electroluminescent devices (ZnS:Mn) recently are of great interest in industry as well as in information technology [1–4]. Understanding .... data in the case of electron in ZnS from two sources, which were reported by.

  3. Impact of Electronic Portfolios on Prospective Teachers' Participation, Motivation, and Autonomous Learning

    Science.gov (United States)

    Gámiz-Sánchez, Vanesa-María; Gallego-Arrufat, María-Jesús; Crisol-Moya, Emilio

    2016-01-01

    This study explores the impact of electronic portfolios on undergraduate learning in higher education. Based on a descriptive study, it analyses the prospective teacher's perception of use of these tools (electronic portfolio in Moodle-Mahara, in the institutional environment of a university in southern Europe), examining the variables…

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

    Directory of Open Access Journals (Sweden)

    Sujata Bhattacharyya

    1981-01-01

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

  5. The impact parameter dependence of swift electron-matter interactions

    International Nuclear Information System (INIS)

    Ritchie, R.H.

    1988-01-01

    In quantal collision theories, momentum and energy are usually taken to be good quantal variables. Classical collision theory, on the other hand, uses position and time to describe interactions between a probe and a target. In modern physics one may wish to express quantal theories in terms of spacelike variables. For example, experiments are now common in which one measures, by means of a narrowly focused beam of swift electrons, the distribution in energy of losses experienced in a very small region of space. Also, in experiments with channeled ions, and in microdosimetry, one is interested in the spatial coherence of unlocalized excitations created by swift ions and electrons, and their ultimate localization through transfer of energy to, e.g., single-particle excitations. In this lecture the author describes work, done in part in collaboration with Professor Howie, on some aspects of the spatial dependence of inelastic interactions between a charged particle and a condensed matter target. 6 refs., 1 fig

  6. Dissociation: a developmental psychoneurobiological perspective

    African Journals Online (AJOL)

    Adele

    ... the stream of con- sciousness and memory.1 It is a frequent symptom of a range ... infant for long time spans in an extremely disturbed psycho- biological state that ... Advantage: Dissociation is adaptive in the short-term. Dissociation can be ...

  7. Study and impact of fast electrons diagnosed by electron cyclotron radiation on Tore-Supra tokamak

    International Nuclear Information System (INIS)

    Gomez, P.

    1999-12-01

    This thesis aims at characterizing the dynamics of fast electrons generated by the Landau absorption of the hybrid wave and studying their effects on electron cyclotron radiation. The different processes involved in the propagation and resonant absorption of the hybrid wave in plasmas are described. A method such as ray-tracing allows the characterization of the dynamics of heating but this method relies on the hypothesis of geometrical optics. Whenever absorption rate is low as it is in Tore-Supra, the hybrid wave undergoes a series of successive reflections on the edge of the plasma before being completely absorbed. These reflections generate an electromagnetic chaos in which geometrical optics hypothesis are no longer valid. A statistical treatment of the Fokker-Planck equation allows the calculation of the mean distribution function of electrons in the plasma submitted to hybrid wave. The electron cyclotron radiation is then deduced and by assuming that plasma behaves like a black body, a theoretical radiative temperature is calculated. The confrontation of this theoretical temperature profile with experimental values allows the validation of this modeling and the estimation of the effects of fast electrons on temperature measurements. (A.C.)

  8. Electron impact fragmentation of size-selected krypton clusters

    Czech Academy of Sciences Publication Activity Database

    Steinbach, Ch.; Fárník, Michal; Buck, U.; Brindle, C. A.; Janda, K. C.

    2006-01-01

    Roč. 110, č. 29 (2006), s. 9108-9115 ISSN 1089-5639 Grant - others:Deutsche Forschungsgemeinschaft(DE) GRK 782; US National Science Foundation(US) CHE-0213149 Institutional research plan: CEZ:AV0Z40400503 Keywords : rare-gas cluster * bombardment fragmentation * scattering analysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.047, year: 2006

  9. Dissociative Electron Attachment to Rovibrationally Excited Molecules

    Science.gov (United States)

    1987-08-31

    autodetachment process [ 2 I + + e ]g -g the lowest contributing partial wave is an s-wave. Thus Wigner’s threshold law for the width of this state implies...118, 1153 (1960); L. Szasz and P. Mandal J. Phys. B 13, 1919 (1980); P. Mandal and S. and G. McGinn, J. Chem. Phys. 42, 2363 (1965). Guha, ibid. 13...threshold law , the width F(R) of the resonant ectr(- Ferg), (e,) state is taken to be of the form F(R)=ck (R), where k (R) FIG. 3. Cross sections for

  10. Quarkonium dissociation by anisotropy

    Science.gov (United States)

    Chernicoff, Mariano; Fernández, Daniel; Mateos, David; Trancanelli, Diego

    2013-01-01

    We compute the screening length for quarkonium mesons moving through an anisotropic, strongly coupled mathcal{N} = 4 super Yang-Mills plasma by means of its gravity dual. We present the results for arbitrary velocities and orientations of the mesons, as well as for arbitrary values of the anisotropy. The anisotropic screening length can be larger or smaller than the isotropic one, and this depends on whether the comparison is made at equal temperatures or at equal entropy densities. For generic motion we find that: (i) mesons dissociate above a certain critical value of the anisotropy, even at zero temperature; (ii) there is a limiting velocity for mesons in the plasma, even at zero temperature; (iii) in the ultra-relativistic limit the screening length scales as (1 - v 2)ɛ with ɛ = 1 /2, in contrast with the isotropic result ɛ = 1 /4.

  11. Dissociation - a preliminary contextual model

    Directory of Open Access Journals (Sweden)

    C Krüger

    2007-02-01

    Full Text Available Background. The Diagnostic and Statistical Manual of Mental Disorders (DSM system has certain limitations when applied to two South African examples of dissociation, because it is descriptive (non-explanatory and focuses on intrapsychic (non-communal processes. Even the existing Western explanatory models of dissociation fail to accommodate fully the communal aspects of dissociation in our South African context. Objectives and methods. The aim was to explore an expanded perspective on dissociation that does not limit it to an intrapsychic phenomenon, but that accounts for the interrelatedness of individuals within their social context. Auto-ethnography was used. In this article a collective, socially orientated, contextual hermeneutic was applied to two local examples of dissociation. Three existing Western models were expanded along multicontextual, collective lines, for them to be more useful in the pluralistic South African context. Results. This preliminary contextual model of dissociation includes a person’s interpersonal, socio-cultural, and spiritual contexts, in addition to the intrapsychic context. Dissociation is considered to be a normal information-processing tool that maintains balanced, coherent selves-in-society, i.e. individuals connected to each other. In the South African context dissociation appears mostly as a normal phenomenon and seldom as a sign of mental illness. Dissociation is pivotal for the normal construction of individual and communal identities in the face of conflicting sets of information from various contexts. Dissociation may help individuals or communities to survive in a world of conflicting messages, where conflict is often interpersonal/cultural/societal in nature, rather than primarily intrapsychic. Conclusions. This model should be developed and evaluated further. Such evaluation would require suitable new local terminology.

  12. Transition and Electron Impact Excitation Collision Rates for O III

    Science.gov (United States)

    Tayal, S. S.; Zatsarinny, O.

    2017-12-01

    Transition probabilities, electron excitation collision strengths, and rate coefficients for a large number of O III lines over a broad wavelength range, from the infrared to ultraviolet, have been reported. The collision strengths have been calculated in the close-coupling approximation using the B-spline Breit-Pauli R-matrix method. The multiconfiguration Hartree-Fock method in combination with B-spline expansions is employed for an accurate representation of the target wave functions. The close-coupling expansion contains 202 O2+ fine-structure levels of the 2{s}22{p}2,2s2{p}3, 2{p}4,2{s}22p3s,3p,3d, 4s,4p,4d,4f,5s, and 2s2{p}33s,3p,3d configurations. The effective collision strengths are obtained by averaging electron excitation collision strengths over a Maxwellian distribution of velocities at electron temperatures ranging from 100 to 100,000 K. The calculated effective collision strengths have been reported for the 20,302 transitions between all 202 fine-structure levels. There is an overall good agreement with the recent R-matrix calculations by Storey et al. for the transitions between all levels of the ground 2{s}22{p}2 configuration, but significant discrepancies have been found with Palay et al. for transitions to the 2{s}22{p}2 1 S 0 level. Line intensity ratios between the optical lines arising from the 2{s}22{p}2{}3{P}{0,1,2} - 1 D 2 transitions have been compared with other calculations and observations from the photoionized gaseous nebulae, and good agreement is found. The present calculations provide the most complete and accurate data sets, which should allow a more detailed treatment of the available measured spectra from different ground and space observatories.

  13. Combining UV photodissociation with electron transfer for peptide structure analysis

    Czech Academy of Sciences Publication Activity Database

    Shaffer, C. J.; Marek, Aleš; Pepin, R.; Slováková, K.; Tureček, F.

    2015-01-01

    Roč. 50, č. 3 (2015), s. 470-475 ISSN 1076-5174 Institutional support: RVO:61388963 Keywords : electron transfer dissociation * laser photodissociation * peptide ions * cation radical * chromophores * isomer distinction Subject RIV: CE - Biochemistry Impact factor: 2.541, year: 2015

  14. IMPACT OF MODERN INFORMATION SOCIETY ON THE UNIVERSITY ELECTRONIC BRANDING

    Directory of Open Access Journals (Sweden)

    Lyubov L. Skovorodina

    2015-01-01

    Full Text Available Necessity to develop of electronic information model for the formation of a virtual image of the University connected first with the dynamic trends of the modern society. Internet branding as an element of market sustainability of the University gives him an advantage over competitors and by that increases its competitiveness, оптимизация и продвижение сайта. 

  15. Reduction of the Glauber amplitude for electron impact rotational excitation of quadrupolar molecular ions

    International Nuclear Information System (INIS)

    Mathur, K.C.; Gupta, G.P.; Pundir, R.S.

    1981-06-01

    A reduction of the Glauber amplitude for the rotational excitation of pure quadrupolar molecular ions by electron impact is presented in a form suitable for numerical evaluation. The differential cross-section is expressed in terms of one dimensional integrals over impact parameter. (author)

  16. Impact behaviour of polystyene/EPDM-rubber blends : influence of electron beam irradiation

    NARCIS (Netherlands)

    Gisbergen, van J.G.M.; Borgmans, C.P.J.H.; Sanden, van der M.C.M.; Lemstra, P.J.

    1990-01-01

    Electron beam irradiation of polystyrene/ethylene propylene diene monomer (PS/EPDM) blends, using polystyrene/polybutadiene block copolymers as compatibilizers, resulted in a two to three fold increase in Izod impact value. This greatly increased impact resistance is probably related to

  17. Influence of electron beam irradiation on the impact properties of polystyrene/EPDM rubber blends

    NARCIS (Netherlands)

    Gisbergen, van J.G.M.; Sanden, van der M.C.M.; Haan, de J.W.; Ven, van de L.J.M.; Lemstra, P.J.

    1991-01-01

    The influence of electron beam (EB) irradiation on the impact properties of compatibilized polystyrene/ethylene-propylene-diene-monomer (PSIEPDM) blends was studied. The change in impact value upon irradiation proved to be strongly dependent on the type of compatibilizer used. Using a

  18. Technology Trumping Sleep: Impact of Electronic Media and Sleep in Late Adolescent Students

    Science.gov (United States)

    Moulin, Kerry L.; Chung, Chia-Jung

    2017-01-01

    The purpose of this research study was to explore with what impact evening media use interfered with either schoolwork and/or sufficient healthy sleep. In addition, the study examined with what impact there may be a compromise in students' ability or aptitude for positive academic success, related to either lack of sleep or electronic media use.…

  19. The Impact of an Electronic Expensive Test Notification.

    Science.gov (United States)

    Riley, Jacquelyn D; Stanley, Glenn; Wyllie, Robert; Kottke-Marchant, Kandice; Procop, Gary W

    2018-04-25

    The impact of clinical decision support tools (CDSTs) that display test cost information has been variable. We retrospectively analyzed the 3-year impact of a passive CDST that notified providers when the test order cost was $1,000 or more. We determined the most common expensive tests ordered, the frequency with which providers abandoned the order after notification, and the costs saved through this intervention. The average monthly abandonment rate was 12.5% (2014), 12.9% (2015), and 14.3% (2016). The cost savings from tests not performed for this 3-year period was $696,007. Molecular hematopathology assays were the most frequently ordered tests, with variable abandonment rates. Although this CDST was passive (ie, could be overridden at the point of order entry) and was associated with a relatively low abandonment rate, it achieved a considerable cost savings each year since each abandoned test saved the institution $1,000 or more.

  20. Spatiotemporal Observation of Electron-Impact Dynamics in Photovoltaic Materials Using 4D Electron Microscopy

    KAUST Repository

    Shaheen, Basamat; Sun, Jingya; Yang, Ding-Shyue; Mohammed, Omar F.

    2017-01-01

    information can be obtained using the one-of-a-kind methodology of scanning ultrafast electron microscopy (S-UEM). Here, we address the fundamental issue of how the thickness of the absorber layer may significantly affect the charge carrier dynamics

  1. Electron ejection cross sections in electron and ion impact ionization: Ab initio and semiempirical calculations

    International Nuclear Information System (INIS)

    Manson, S.T.; Miller, J.H.; Pacific Northwest Lab., Richland, WA)

    1983-01-01

    Ionization cross sections for heavy ions and electrons incident on various atoms and molecules are required in the modeling of the interaction of radiation with matter. For each case, the energy distribution of secondary electrons (the single differential cross section, SDCS) is needed over a broad range of projectile and secondary electron (delta-ray) energies. In many cases the energy and angular distribution of secondary electrons (the double differential cross section, DDCS) is also necessary. Clearly, it would be desirable to have laboratory SDCS and DDCS measurements for all of the cases required. For a variety of reasons, this is not yet possible. Thus, one must turn elsewhere to obtain the needed cross sections. In this paper, we discuss cross sections obtained in two different ways; ab initio theory based on the first Born approximation, and a semi-empirical method based on the Bethe-Born Approximation. In both cases, results on helium will be presented since the largest amount of data is available in this case. Applications of both methods to other target species are given in the references. The accuracy of the methods and plans for the near future are also discussed. 23 references, 6 figures

  2. Differential elastic electron scattering cross sections for CCl4 by 1.5-100 eV energy electron impact

    Science.gov (United States)

    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.

  3. Observation of reduction of secondary electron emission from helium ion impact due to plasma-generated nanostructured tungsten fuzz

    International Nuclear Information System (INIS)

    Hollmann, E M; Doerner, R P; Nishijima, D; Pigarov, A Yu

    2017-01-01

    Growth of nanostructured fuzz on a tungsten target in a helium plasma is found to cause a significant (∼3×) reduction in ion impact secondary electron emission in a linear plasma device. The ion impact secondary electron emission is separated from the electron impact secondary electron emission by varying the target bias voltage and fitting to expected contributions from electron impact, both thermal and non-thermal; with the non-thermal electron contribution being modeled using Monte-Carlo simulations. The observed (∼3×) reduction is similar in magnitude to the (∼2×) reduction observed in previous work for the effect of tungsten fuzz formation on secondary electron emission due to electron impact. It is hypothesized that the observed reduction results from re-absorption of secondary electrons in the tungsten fuzz. (paper)

  4. Deconvolution of overlapping features in electron energy-loss spectra: the determination of absolute differential cross sections for electron-impact excitation of electronic states of molecules

    International Nuclear Information System (INIS)

    Campbell, L.; Brunger, M.J.; Teubner, O.J.P.; Mojarrabi, B.

    1996-06-01

    A set of three computer programs is reported which allow for the deconvolution of overlapping molecular electronic state structure in electron energy-loss spectra, even in highly perturbed systems. This procedure enables extraction of absolute differential cross sections for electron-impact excitation of electronic states of diatomic molecules from electron energy-loss spectra. The first code in the sequence uses the Rydberg-Klein-Rees procedure to generate potential energy curves from spectroscopic constants, while the second calculates Franck-Condon factors by numerical solution of the Schroedinger equation, given the potential energy curves. The third, given these Franck-Condon factors, the previously calculated relevant energies for the vibrational levels of the respective electronic states and the experimental energy-loss spectra, extracts the differential cross sections for each state. Each program can be run independently, or the three can run in sequence to determine these cross sections from the spectroscopic constants and the experimental energy-loss spectra. The application of these programs to the specific case of electron scattering from nitric oxide (NO) is demonstrated. 25 refs., 2 tabs., 2 figs

  5. Theoretical calculation of fully differential cross sections for electron-impact ionization of hydrogen molecules

    International Nuclear Information System (INIS)

    Gao Junfang; Madison, D H; Peacher, J L

    2006-01-01

    We have recently proposed the orientation averaged molecular orbital (OAMO) approximation for calculating fully differential cross sections (FDCS) for electron-impact ionization of molecules averaged over all molecular orientations. Orientation averaged FDCS were calculated for electron-impact ionization of nitrogen molecules using the distorted wave impulse approximation (DWIA) and the molecular three-body distorted wave (M3DW) approximation. In this paper, we use the same methods to examine the FDCS for ionization of hydrogen molecules. It is found that the DWIA yields reasonable results for high-energy incident electrons. While the DWIA breaks down for low-energy electrons, the M3DW gives reasonable results down to incident-electron energies around 35 eV

  6. Angular distribution of Auger electrons due to 3d-shell impact ionization of krypton

    Science.gov (United States)

    Omidvar, K.

    1977-01-01

    Cross sections for electron impact ionization of krypton due to ejection of a 3d-shell electron have been calculated using screened hydrogenic and Hartree-Slater wavefunctions for the target atom. While the total ionization cross sections in the two approximations are within 10% of each other, the Auger electron angular distribution, related to cross sections for specific magnetic quantum numbers of the 3d electrons, are widely different in the two approximations. The angular distribution due to the Hartree-Slater approximation is in excellent agreement with measurement. The physical reason for the discrepancies in the two approximations is explained.

  7. Doubly differential cross sections for ionization of helium by electron impact

    International Nuclear Information System (INIS)

    Ray, H.; Werner, U.; Roy, A.C.

    1991-01-01

    The Glauber approximation is used to calculate doubly differential cross sections (DDCS's) for electron-impact ionization of helium at incident energies of 100, 300, and 500 eV. Angular dependences of the cross sections are presented for the primary (scattered) electrons. The present calculation is done for the case where the energy of the primary electron is large compared with that of the secondary (ejected) electron. A comparison is made of the present DDCS with the results of other calculations and experiment

  8. High psychiatric comorbidity in adolescents with dissociative disorders.

    Science.gov (United States)

    Bozkurt, Hasan; Duzman Mutluer, Tuba; Kose, Cigdem; Zoroglu, Salih

    2015-06-01

    The aim of this study was to evaluate psychiatric comorbidity rates and patterns in a sample of clinically referred adolescents diagnosed with dissociative disorders (DD) by using a structured interview. All participants completed a comprehensive test battery, which consisted of a questionnaire for sociodemographic data and clinical history, Child Posttraumatic Stress Reaction Index, Childhood Abuse and Neglect Questionnaire and the Adolescent Dissociative Experiences Scale. Diagnosis was made by the Structured Clinical Interview for DSM-IV Dissociative Disorders. Psychiatric comorbidity was assessed using the Schedule for Affective Disorders and Schizophrenia for School Age Children - Present and Lifetime Version. A total of 25 adolescent subjects aged 12-18 years participated in the study. Ten adolescents were diagnosed as having dissociative identity disorder and 15 of them were diagnosed as having dissociative disorder-not otherwise specified based on the Structured Clinical Interview for DSM-IV Dissociative Disorders findings. Adolescents with dissociative identity disorder were found to have higher scores on the Adolescent Dissociative Experiences Scale and Child Posttraumatic Stress Reaction Index than the dissociative disorder-not otherwise specified group. Sexual and physical abuses were also found to be among the main traumatic events. Incest was reported in six cases of the study sample. All subjects had at least one comorbid psychiatric disorder. The most common psychiatric diagnoses were major depressive disorder (n = 25; 100%) and post-traumatic stress disorder (n = 22; 88%). High psychiatric comorbidity rates were found in adolescents diagnosed with DD. A prevalent history of abuse and traumatic events was represented. Clinicians should be aware of the impacts of DD on adolescents' mental health. © 2014 The Authors. Psychiatry and Clinical Neurosciences © 2014 Japanese Society of Psychiatry and Neurology.

  9. Electron-impact ionization doubly differential cross sections of helium

    International Nuclear Information System (INIS)

    Bray, Igor; Fursa, Dmitry V; Stelbovics, Andris T

    2003-01-01

    The convergent close-coupling (CCC) method is applied to the calculation of electron-helium ionization doubly differential cross sections (DDCSs) at low to intermediate incident energies. We re-examine the CCC calculations and measurements of Roeder et al (1997 J. Phys. B: At. Mol. Opt. Phys. 30 1309-22) by making allowance for the step-function behaviour of the underlying CCC-calculated amplitudes. As done previously, the experimental DDCS were normalized at energies below 100 eV using the 100 eV CCC calculation to determine analyser properties at several secondary energies. In addition, substantially larger calculations are presented, to check the convergence. The agreement between the experiment and the calculations as a whole is much improved on the situation reported earlier

  10. MRI Linear accelerators : impact of the electron return effect

    International Nuclear Information System (INIS)

    Oborn, B.M.; Butson, M.J.; Metcalfe, P.E.; Rosenfeld, A.B.

    2010-01-01

    Full text: Recently there has been much interest in the development of an MRI-Linac for providing live-time, superior quality, imag guided radiotherapy. In current prototypes the magnetic field is transverse to the beam direction [1,2]. This leads to some undesirable dosimetry changes. One important change is the electron return effect (ERE) acting on the skin: electrons which leave a patient surface are forced to return and deposit dose locally [3, 4, 5]. The objective of this study is to characterize the ERE using Monte Carlo methods so that it can be accounted for in patient dose planning. High-resolution Geant4 Monte Carlo simulations have been performed to study the skin dose changes caused by the ERE. A Yarian 6 MY beam is modeled in transverse B-fields between 0-3 T. The effect of surface orientation is also studied, as well as the use of exit bolus for potentially lowering the effect of the ERE. The ERE causes significant skin dose increases on both the beam entry and exit surfaces. Surface orientation is also significant, leading to many arrangements with excessive skin dose due to the directional nature of the ERE. On the other hand this directional nature of the ERE can be combined with the surface orientation to minimize the skin dose changes. Conclusions The ERE gives rise to considerable skin dose increases in transverse-field MRI-linac designs. The results of this study how ever also show how these effects can be minimized if careful planning is performed as well as the use of exit bolus in some cases.

  11. Laser ionization and dissociation of hydrogen

    International Nuclear Information System (INIS)

    Buck, J.D.

    1987-01-01

    Experiments undertaken to further characterize the spectroscopic and photophysical properties of some important excited singlet states of molecular hydrogen and its deuterium isotopes are described. Attention was centered on high vibrational levels of the B, C, and B' states within about 1000 cm -1 of the second dissociation limit. A double-resonance excitation scheme was needed to access levels with a large average bond distance from the ground state. Two-photon absorption of tunable uv-laser radiation-pumped ground-state hydrogen molecules into selected rovibronic levels of the metastable EF double-minimum electronic state. A second tunable near-IR probe laser was scanned to generate ions by resonant multiphoton ionization, where the resonant levels were provided by B, C, B', and other levels near the dissociation limit. New information was obtained regarding line shapes and intensities. Time-of-flight ion mass selection permitted observation of additional excitation channels with dissociation superimposed on the ionization process to produce protons

  12. Study of electron impact inelastic scattering of chlorine molecule (Cl2)

    Science.gov (United States)

    Yadav, Hitesh; Vinodkumar, Minaxi; Limbachiya, Chetan; Vinodkumar, P. C.

    2018-02-01

    A theoretical study is carried out for electron interactions with the chlorine molecule (Cl2) for incident energies ranging from 0.01 to 5000 eV. This wide range of energy has allowed us to investigate a variety of processes and report data on symmetric excitation energies, dissociative electron attachment (DEA), total excitation cross sections, and ionization cross section (Q ion) along with total inelastic cross sections (Q inel). The present study is important since Cl2 is a prominent gas for plasma etching and its anionic atoms are important in the etching of semiconductor wafers. In order to compute the total inelastic cross sections, we have employed the ab initio R-matrix method (0.01 to 15 eV) together with the spherical complex optical potential method (∼15 to 5000 eV). The R-matrix calculations are performed using a close coupling method, and we have used DEA estimator via Quantemol-N to calculate the DEA fragmentation and cross sections. The present study finds overall good agreement with the available experimental data. Total excitation and inelastic cross sections of e-{{{Cl}}}2 scattering for a wide energy range (0.01 to 5 keV) are reported for the first time, to the best of our knowledge.

  13. Simple setup for gas-phase H/D exchange mass spectrometry coupled to electron transfer dissociation and ion mobility for analysis of polypeptide structure on a liquid chromatographic time scale.

    Science.gov (United States)

    Mistarz, Ulrik H; Brown, Jeffery M; Haselmann, Kim F; Rand, Kasper D

    2014-12-02

    Gas-phase hydrogen/deuterium exchange (HDX) is a fast and sensitive, yet unharnessed analytical approach for providing information on the structural properties of biomolecules, in a complementary manner to mass analysis. Here, we describe a simple setup for ND3-mediated millisecond gas-phase HDX inside a mass spectrometer immediately after ESI (gas-phase HDX-MS) and show utility for studying the primary and higher-order structure of peptides and proteins. HDX was achieved by passing N2-gas through a container filled with aqueous deuterated ammonia reagent (ND3/D2O) and admitting the saturated gas immediately upstream or downstream of the primary skimmer cone. The approach was implemented on three commercially available mass spectrometers and required no or minor fully reversible reconfiguration of gas-inlets of the ion source. Results from gas-phase HDX-MS of peptides using the aqueous ND3/D2O as HDX reagent indicate that labeling is facilitated exclusively through gaseous ND3, yielding similar results to the infusion of purified ND3-gas, while circumventing the complications associated with the use of hazardous purified gases. Comparison of the solution-phase- and gas-phase deuterium uptake of Leu-Enkephalin and Glu-Fibrinopeptide B, confirmed that this gas-phase HDX-MS approach allows for labeling of sites (heteroatom-bound non-amide hydrogens located on side-chains, N-terminus and C-terminus) not accessed by classical solution-phase HDX-MS. The simple setup is compatible with liquid chromatography and a chip-based automated nanoESI interface, allowing for online gas-phase HDX-MS analysis of peptides and proteins separated on a liquid chromatographic time scale at increased throughput. Furthermore, online gas-phase HDX-MS could be performed in tandem with ion mobility separation or electron transfer dissociation, thus enabling multiple orthogonal analyses of the structural properties of peptides and proteins in a single automated LC-MS workflow.

  14. Indirect processes in electron impact ionization of Kr24+ and Kr25+

    International Nuclear Information System (INIS)

    Chen, M.H.; Reed, K.J.

    1992-09-01

    Electron-impact ionization cross sections have been calculated for magnesiumlike Kr 24+ and sodiumlike Kr 25+ . Electron-impact ionization is an important atomic process in hot dense plasmas. It can affect the ionization balance, electron temperature, electron density, and level population in the plasma. In the past decade, theoretical and experimental studies have revealed that indirect processes can make significant contributions to the cross sections for electron impact ionization of positive ions. The most important indirect process is excitation of an inner-shell electron followed by Auger emission. Higher-order processes such as resonant excitation followed by sequential double Auger emission, can also contribute significantly. The contributions of excitation-autoionization and resonant excitation double autoionization (REDA) were included, in addition to the cross sections for direct ionization of a 3s electron. The calculations were carried out using the relativistic distorted wave methods and the multiconfiguration Dirac-Fock model. For Kr 25+ , the total cross section is about 5 times the direct ionization cross section. For the Kr 24+ , the indirect contribution is about 2.5 times the direct ionization cross section. The REDA process produces many strong resonances and contributes about 20% to the average ionization cross section

  15. Dissociative absorption: An empirically unique, clinically relevant, dissociative factor.

    Science.gov (United States)

    Soffer-Dudek, Nirit; Lassri, Dana; Soffer-Dudek, Nir; Shahar, Golan

    2015-11-01

    Research of dissociative absorption has raised two questions: (a) Is absorption a unique dissociative factor within a three-factor structure, or a part of one general dissociative factor? Even when three factors are found, the specificity of the absorption factor is questionable. (b) Is absorption implicated in psychopathology? Although commonly viewed as "non-clinical" dissociation, absorption was recently hypothesized to be specifically associated with obsessive-compulsive symptoms. To address these questions, we conducted exploratory and confirmatory factor analyses on 679 undergraduates. Analyses supported the three-factor model, and a "purified" absorption scale was extracted from the original inclusive absorption factor. The purified scale predicted several psychopathology scales. As hypothesized, absorption was a stronger predictor of obsessive-compulsive symptoms than of general psychopathology. In addition, absorption was the only dissociative scale that longitudinally predicted obsessive-compulsive symptoms. We conclude that absorption is a unique and clinically relevant dissociative tendency that is particularly meaningful to obsessive-compulsive symptoms. Copyright © 2015 Elsevier Inc. All rights reserved.

  16. Dissociation of Vertical Semiconductor Diatomic Artificial Molecules

    International Nuclear Information System (INIS)

    Pi, M.; Emperador, A.; Barranco, M.; Garcias, F.; Muraki, K.; Tarucha, S.; Austing, D. G.

    2001-01-01

    We investigate the dissociation of few-electron circular vertical semiconductor double quantum dot artificial molecules at 0T as a function of interdot distance. A slight mismatch introduced in the fabrication of the artificial molecules from nominally identical constituent quantum wells induces localization by offsetting the energy levels in the quantum dots by up to 2meV, and this plays a crucial role in the appearance of the addition energy spectra as a function of coupling strength particularly in the weak coupling limit

  17. Determination of metal-hydrogen bond dissociation energies by the deprotonation of transition metal hydride ions: application to MnH +

    Science.gov (United States)

    Stevens, Amy E.; Beauchamp, J. L.

    1981-03-01

    ICR trapped ion techniques are used to examine the kinetics of proton transfer from MnH + (formed as a fragment ion from HMn (CO) 5 by electron impact) to bases of varying strength. Deprotonation is rapid with bases whose proton affinity exceeds 196±3 kcal mol -1. This value for PA (Mn) yields the homolytic bond dissociation energy D0(Mn +-H) = 53±5 kcal mol -1.

  18. The SILCC project IV. Impact of dissociating and ionizing radiation on the interstellar medium and Ha emission as a tracer of the star formation rate

    Czech Academy of Sciences Publication Activity Database

    Peters, T.; Naab, T.; Walch, S.; Glover, S.C.O.; Girichidis, P.; Pellegrini, E.; Klessen, R.S.; Wünsch, Richard; Gatto, A.; Baczynski, C.

    2017-01-01

    Roč. 466, č. 3 (2017), s. 3293-3308 ISSN 0035-8711 R&D Projects: GA ČR GA15-06012S Institutional support: RVO:67985815 Keywords : formation rate indicators * supernova-driven ism * molecular clouds Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics OBOR OECD: Astronomy (including astrophysics,space science) Impact factor: 4.961, year: 2016

  19. Effect of disorder on exciton dissociation in conjugated polymers

    International Nuclear Information System (INIS)

    Feng Yuwen; Zhao Hui; Chen Yuguang; Yan Yonghong

    2017-01-01

    By using a multi-configurational time-dependent Hartree–Fock (MCTDHF) method for the time-dependent Schrödinger equation and a Newtonian equation of motion for lattice, we investigate the disorder effects on the dissociation process of excitons in conjugated polymer chains. The simulations are performed within the framework of an extended version of the Su–Schrieffer–Heeger model modified to include on-site disorder, off-diagonal, electron–electron interaction, and an external electric field. Our results show that Coulomb correlation effects play an important role in determining the exciton dissociation process. The electric field required to dissociate an exciton can practically impossibly occur in a pure polymer chain, especially in the case of triplet exciton. However, when the on-site disorder effects are taken into account, this leads to a reduction in mean dissociation electric fields. As the disorder strength increases, the dissociation field decreases effectively. On the contrary, the effects of off-diagonal disorder are negative in most cases. Moreover, the dependence of exciton dissociation on the conjugated length is also discussed. (paper)

  20. Ultrafast dissociation: An unexpected tool for probing molecular dynamics

    International Nuclear Information System (INIS)

    Morin, Paul; Miron, Catalin

    2012-01-01

    Highlights: ► Ultrafast dissociation has been investigated by means of XPS and mass spectrometry. ► The interplay between electron relaxation and molecular dynamics is evidenced. ► Extension toward polyatomics, clusters, adsorbed molecules is considered. ► Quantum effects (spectral hole, angular effects) evidence the molecular field anisotropy. -- Abstract: Ultrafast dissociation following core–shell excitation into an antibonding orbital led to the early observation in HBr of atomic Auger lines associated to the decay of dissociated excited atoms. The purpose of this article is to review the very large variety of systems where such a situation has been encountered, extending from simple diatomic molecules toward more complex systems like polyatomics, clusters, or adsorbed molecules. Interestingly, this phenomenon has revealed an extremely rich and powerful tool for probing nuclear dynamics and its subtle interplay with electron relaxation occurring on a comparable time scale. Consequently this review covers a surprisingly large period, starting in 1986 and still ongoing.

  1. Dissociative Tendencies and Traffic Incidents

    Directory of Open Access Journals (Sweden)

    Valle, Virginia

    2012-01-01

    Full Text Available This paper analyses the relationship between dissociative experiences and road traffic incidents (crashes and traffic tickets in drivers (n=295 from Mar del Plata (Argentina city. A self-report questionnaire was applied to assess traffic crash involvement and sociodemographic variables. Dissociative tendencies were assessed by a modified version of the DES scale. To examine differences in DES scores tests of the difference of means were applied. Drivers who reported to be previously involved in traffic incidents obtained higher puntuations in the dissociative experiences scale than drivers who did not report such events. This result is observed for the total scale and for the three sub-scales (absorption, amnesia and depersonalization. However, differences appeared mainly for minor damage collisions. Further studies are needed to evaluate the role of dissociative tendencies as a risk factor in road traffic safety.

  2. NASA's Electronic Procurement System and the Impact on Small Business

    Science.gov (United States)

    Dozier, Ken

    1998-01-01

    Three workshops, held in Lancaster, Orange County and Compton, were produced by the Los Angeles Regional Technology Alliance (LARTA) and NASA Far West Technology Transfer Center (FWRTTC). The workshops were held on December 12, 1997, February 5, 1998, and March 30, 1998, respectively. The purpose behind these workshops was to spread information regarding NASA procurement opportunities to small businesses in the region. This was accomplished by inviting economic and business development organizations to the three workshops, presenting NASA procurement resources to them, and asking them to distribute this information to the small businesses in their communities. With the assistance of LARTA, marketing and publicity in the form of direct mail, telemarketing, and promotion via a web site was implemented to publicize the workshops. These methods were remarkably effective because they enabled the workshops to attain its full capacity. Further publicity was provided by Wendy Reed of Valley Focus Magazine, an Antelope Valley Magazine aimed at business people. Her article entitled, "Doing Business with the Government" recapped the Lancaster workshop that she had attended and made references to several presentations. In the article, she discussed selling to the government via electronic commerce, and specifically mentioned Robert Medina, the NASA Dryden Small Business Specialist, as a contact person for those interested in pursuing procurement opportunities. The feedback provided by the participants is illustrated by the enclosed graphs and charts. These figures represent the number of participants who have frequented web sites presented at workshops, specifically the NASA procurement resources, and how extensive information dissemination was. Input from participants was favorable and encouraged more NASA Dryden workshops directly to the small business communities. There was an overwhelming response to the benefit of the NASA procurement opportunities presented at the

  3. Intermediate energy electron impact excitation of composite vibrational modes in phenol

    Energy Technology Data Exchange (ETDEWEB)

    Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 5001 (Australia); Lopes, M. C. A.; Nixon, K. L. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, Minas Gerais (Brazil); Oliveira, E. M. de; Lima, M. A. P. [Instituto de Física ‘Gleb Wataghin,’ Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil); Costa, R. F. da [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, C.P. 66318, 05315-970 São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, C.P. 19044, 81531-990 Curitiba, Paraná (Brazil); Silva, G. B. da [Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2015-05-21

    We report differential cross section results from an experimental investigation into the electron impact excitation of a number of the low-lying composite (unresolved) vibrational modes in phenol (C{sub 6}H{sub 5}OH). The measurements were carried out at incident electron energies in the range 15–40 eV and for scattered-electron angles in the range 10–90°. The energy resolution of those measurements was typically ∼80 meV. Calculations, using the GAMESS code, were also undertaken with a B3LYP/aug-cc-pVDZ level model chemistry, in order to enable us to assign vibrational modes to the features observed in our energy loss spectra. To the best of our knowledge, the present cross sections are the first to be reported for vibrational excitation of the C{sub 6}H{sub 5}OH molecule by electron impact.

  4. 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)

  5. Electron-impact excitation of diatomic hydride cations II: OH+ and SH+

    Science.gov (United States)

    Hamilton, James R.; Faure, Alexandre; Tennyson, Jonathan

    2018-05-01

    R-matrix calculations combined with the adiabatic-nuclei-rotation and Coulomb-Born approximations are used to compute electron-impact rotational rate coefficients for two open-shell diatomic cations of astrophysical interest: the hydoxyl and sulphanyl ions, OH+ and SH+. Hyperfine resolved rate coefficients are deduced using the infinite-order-sudden approximation. The propensity rule ΔF = Δj = ΔN = ±1 is observed, as is expected for cations with a large dipole moment. A model for OH+ excitation in the Orion Bar photon-dominated region is presented which nicely reproduces Herschel observations for an electron fraction xe = 10-4 and an OH+ column density of 3 × 1013 cm-2. Electron-impact electronic excitation cross-sections and rate coefficients for the ions are also presented.

  6. Atrioventricular Dissociation after Electroconvulsive Therapy

    Directory of Open Access Journals (Sweden)

    Siegfried William Yu

    2011-01-01

    Full Text Available Electroconvulsive therapy (ECT is increasingly used as a treatment for psychiatric disorders. Cardiac effects are the principal cause of medical complications in these patients. We report a case of atrioventricular (AV dissociation that occurred after ECT that was treated with pacemaker implantation. The mechanisms contributing to the onset of AV dissociation in this patient, and the management and rationale for device therapy, in light of the most recent guidelines, are reviewed.

  7. Model of the dissociative recombination of molecular ions based on the statistical 'phase-space theory'

    International Nuclear Information System (INIS)

    Foltin, M.; Lukac, P.; Morva, I.; Foltin, V.

    2004-01-01

    In the paper the statistical 'phase-space theory' extended for chemical reactions and for dissociative recombination of polyatomic ions is applied to the indirect and direct dissociative recombination of diatomic ions with electrons. Numerical calculations are made for molecular neon ion. The good agreement is obtained with experimental results (Authors)

  8. A qualitative study of the impact of electronic journals on scholarly information behavior

    OpenAIRE

    Ollé, Candela; Borrego, Àngel (Borrego Huerta)

    2010-01-01

    A qualitative study of the impact of electronic journals on the information behavior of academics at Catalan universities shows that academics now read more, and more widely. However, their reading is becoming more superficial; they are compelled to improve their discrimination skills in order to decide what to read in more depth. The electronic accessibility of journals means that academics now make fewer library visits. Web browsing and TOC e-mail alerts are replacing physical browsing, and...

  9. The Energy Processing by Power Electronics and its Impact on Power Quality

    OpenAIRE

    J.E. Rocha; W.D.C Sanchez

    2012-01-01

    This paper discusses the electrical architectures adopted in wind turbines and its impact on the harmonic flux at the connected electric network. The integration of wind electric generators with the power grid needs energy processing by power electronics. It shows that different types of wind turbine generator systems use different types of electronic converters. This work provides a discussion on harmonic distortion taking place on the generator side, as well as in the power grid side. Key...

  10. Channeling effect in electronic spectra produced by grazing impact of fast protons on insulator surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Archubi, C D; Gravielle, M S, E-mail: archubi@iafe.uba.a, E-mail: msilvia@iafe.uba.a [Instituto de Astronomia y Fisica del Espacio, Casilla de Correo 67, Sucursal 28, 1428, Buenos Aires (Argentina)

    2009-11-01

    Electron emission due to grazing scattering of fast protons from LiF and KCl surfaces is studied under axial incidence conditions. The differential emission probability is calculated within a distorted-wave formalism, taking into account axial channeled trajectories. For different emission angles, electronic spectra for proton incidence along the two principal crystal axes ([100] and [110]) are compared with those corresponding to an impact velocity in a random direction, finding effects associated with the channeling conditions.

  11. Dissociative disorders in DSM-5.

    Science.gov (United States)

    Spiegel, David; Lewis-Fernández, Roberto; Lanius, Ruth; Vermetten, Eric; Simeon, Daphne; Friedman, Matthew

    2013-01-01

    The rationale, research literature, and proposed changes to the dissociative disorders and conversion disorder in the fifth edition of the Diagnostic and Statistical Manual of Mental Disorders (DSM-5) are presented. Dissociative identity disorder will include reference to possession as well as identity fragmentation, to make the disorder more applicable to culturally diverse situations. Dissociative amnesia will include dissociative fugue as a subtype, since fugue is a rare disorder that always involves amnesia but does not always include confused wandering or loss of personality identity. Depersonalization disorder will include derealization as well, since the two often co-occur. A dissociative subtype of posttraumatic stress disorder (PTSD), defined by the presence of depersonalization or derealization in addition to other PTSD symptoms, is being recommended, based upon new epidemiological and neuroimaging evidence linking it to an early life history of adversity and a combination of frontal activation and limbic inhibition. Conversion disorder (functional neurological symptom disorder) will likely remain with the somatic symptom disorders, despite considerable dissociative comorbidity.

  12. Electron-impact and pyrolytic eliminations from 4-tert-butylcyclohexyl xanthates

    International Nuclear Information System (INIS)

    Eadon, G.; Jefson, M.

    1976-01-01

    The stereochemistry of electron--impact induced xanthic acid elimination reactions was assessed by mass spectrographic studies of cis and trans deuterated 4-tert-butylcyclohexyl xanthates and their derivatives. Cis elimination was observed to be about 30 times as facile as trans elimination in the axial xanthate reaction. In the equatorial ester derivative reactions, the cis elimination was found to be slightly preferred. The electron-impact induced elimination results were compared with pyrolytic elimination results for the xanthates; and similar stereochemistry was observed for each type of elimination

  13. Analysis of abused drugs by selected ion monitoring: quantitative comparison of electron impact and chemical ionization

    International Nuclear Information System (INIS)

    Foltz, R.L.; Knowlton, D.A.; Lin, D.C.K.; Fentiman, A.F. Jr.

    1975-01-01

    A comparison was made of the relative sensitivities of electron impact and chemical ionization when used for selected ion monitoring analysis of commonly abused drugs. For most of the drugs examined chemical ionization using ammonia as the reactant gas gave the largest single m/e ion current response per unit weight of sample. However, if maximum sensitivity is desired it is important to evaluate electron impact and chemical ionization with respect to both maximum response and degree of interference from background and endogenous materials

  14. Heterolytic dissociative adsorption state of dihydrogen favored by interfacial defects

    Science.gov (United States)

    Song, Zhenjun; Hu, Hanshi; Xu, Hu; Li, Yong; Cheng, Peng; Zhao, Bin

    2018-03-01

    The atomic-scale insight into dihydrogen on MgO(001) surface deposited on molybdenum substrate with interfacial defects was investigated in detail by employing density functional methods Here we report novel dissociative adsorption behaviors of single hydrogen molecule on the usually inert oxide surfaces, with consideration of two types of dissociation schemes. The heterolytic dissociation state -Mg(H)-O(H)- of dihydrogen is impossible to obtain on neighboring O-Mg sites of perfect bulk MgO(001) terraces. Unusually, the hydrogen molecule can form heterolytic fragmentation states on metal supported MgO(001) films with very low activation barrier (0.398 eV), and the heterolytic dissociation state is much more favorable than homolytic dissociation state both energetically and kinetically in all cases. Electronic properties and bonding attribution of adsorbates and the oxide-metal hybrid structure are revealed by analyzing density of states, differential charge densities, orbital interaction and electron localization function. The characteristic changes to the property and activity of magnesia (001) can have potential application in catalytic reactions.

  15. The Energy Processing by Power Electronics and its Impact on Power Quality

    Directory of Open Access Journals (Sweden)

    J.E. Rocha

    2012-11-01

    Full Text Available This paper discusses the electrical architectures adopted in wind turbines and its impact on the harmonic flux at the connected electric network. The integration of wind electric generators with the power grid needs energy processing by power electronics. It shows that different types of wind turbine generator systems use different types of electronic converters. This work provides a discussion on harmonic distortion taking place on the generator side, as well as in the power grid side. Keywords: grid connection, harmonic distortion, power electronics and converters, wind energy conversion systems, wind power, wind technology, wind turbines

  16. Studies of the electron-impact double-ionisation process in magnesium using coincidence techniques

    International Nuclear Information System (INIS)

    Ford, M.J.

    1998-01-01

    This article will review recent measurements of the electron-impact double-ionisation of atomic magnesium. Results for the resonant Auger double-ionisation process with coincident detection of all three outgoing electrons, the (e, 3e) experiment, and for the direct double-ionisation process where only two outgoing electrons are detected, the (e, (3 -1)e) experiment, will be discussed. The results are analysed with reference to ionisation mechanisms and comparisons are made with calculated double-ionisation cross sections. Copyright (1998) CSIRO Australia

  17. Electron impact excitation of xenon from the metastable state to the excited states

    Energy Technology Data Exchange (ETDEWEB)

    Jiang Jun; Dong Chenzhong; Xie Luyou; Zhou Xiaoxin [College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); Wang Jianguo [Institute of Applied Physics and Computational Mathematic, Beijing 100088 (China)], E-mail: dongcz@nwnu.edu.cn

    2008-12-28

    The electron impact excitation cross sections from the lowest metastable state 5p{sup 5}6sJ = 2 to the six lowest excited states of the 5p{sup 5}6p configuration of xenon are calculated systematically by using the fully relativistic distorted wave method. In order to discuss the effects of target state descriptions on the electron impact excitation cross sections, two correlation models are used to describe the target states based on the multiconfiguration Dirac-Fock (MCDF) method. It is found that the correlation effects play a very important role in low energy impact. For high energy impact, however, the cross sections are not sensitive to the description of the target states, but many more partial waves must be included.

  18. Electronic excitation to low-lying states of GeF4 molecule by electron impact: A comparative study with CF4 and SiF4 molecules

    International Nuclear Information System (INIS)

    Ohtomi, S; Matsui, M; Mochizuki, Y; Suga, A; Kato, H; Hoshino, M; Tanaka, H; Duflot, D; Limão-Vieira, P

    2015-01-01

    We report on the measurements of the electron impact electronic excitation cross sections for XF 4 (X = C, Si and Ge) molecules at 100 eV, 5° scattering angle and 30 eV, 30° in the electron energy loss range 8.0 - 18 eV. For a target of GeF 4 molecule, the optically-forbidden behavior has been observed in the lower electron energy loss range. (paper)

  19. Threshold law for electron impact ionization in the model of Temkin and Poet

    International Nuclear Information System (INIS)

    Macek, J.H.

    1996-01-01

    The angle-Sturmian theory is used to derive the threshold law for ionization of atomic hydrogen by electron impact in the model of Temkin and Poet. In this model, the exact electron-electron interaction is replaced by its monopole term. As for Wannier's theory with the real interaction, ionization occurs only for electrons that start out nearly equidistant from the proton. Because there is a high propensity for one electron to be captured into a bound state, ionization is strongly suppressed, giving rise to a threshold law of the form σ ∝ exp[-aE -1/6 + bE 1/6 ], where a and b are constants. The exponential law appears to be the quantal counterpart of the classical offset of the ionization threshold. Relative energy distribution are computed and found to favor configurations with unequal energy sharing

  20. Temperature impact on the primary radiolysis yields concerning the hydrous electron

    International Nuclear Information System (INIS)

    Baldacchino, G.; Vigneron, G.; Pommeret, St.

    2005-01-01

    We have studied the impact of temperature on the water radiolysis formation rate of the hydrous electron in presence of selenate di-anion SeO 4 2+ . We have used a high temperature (up to 500 Celsius degrees) optical cell coupled to the electron accelerator Alienor. It appears that the capture of the hydrous electron by selenate follows an Arrhenius law till the sub-critical range, beyond this range the kinetics of the reaction seems more erratic. We have also studied the capture of the hydrous electron by methyl-viologen (MV 2+ ) at 20 and 380 Celsius degrees. It seems that at high temperature more hydrous electrons are produced, it might be interpreted as a consequence of the shift toward the right of the following equilibrium reaction: OH - + H . ↔ e - (aq) + H 2 O. All these results need to be confirmed. (A.C.)

  1. Distorted wave calculations for electron loss process induced by bare ion impact on biological targets

    International Nuclear Information System (INIS)

    Monti, J.M.; Tachino, C.A.; Hanssen, J.; Fojón, O.A.; Galassi, M.E.; Champion, C.; Rivarola, R.D.

    2014-01-01

    Distorted wave models are employed to investigate the electron loss process induced by bare ions on biological targets. The two main reactions which contribute to this process, namely, the single electron ionization as well as the single electron capture are here studied. In order to further assess the validity of the theoretical descriptions used, the influence of particular mechanisms are studied, like dynamic screening for the case of electron ionization and energy deposition on the target by the impacting projectile for the electron capture one. Results are compared with existing experimental data. - Highlights: ► Distorted wave models are used to investigate ion-molecule collisions. ► Differential and total cross-sections for capture and ionization are evaluated. ► The influence of dynamic screening is determined. ► Capture reaction dominates the mean energy deposited by the projectile on the target

  2. A storage ring study of dissociative excitation and recombination of D3+

    International Nuclear Information System (INIS)

    Le Padellec, A.; Larson, Aa.; Semaniak, J.; Stroemholm, C.; Larsson, M.; Rosen, S.; Danared, H.; Peterson, J.R.

    1998-01-01

    Dissociative recombination and excitation of D 3 + have been studied in CRYRING, a heavy-ion storage ring at the Manne Siegbahn laboratory at Stockholm University. The measured cross section for dissociative recombination was used to deduce a 300 K rate constant of 2.7 x 10 -8 cm 3 s -1 . This is a factor of four smaller than the corresponding value for H 3 + measured earlier in CRYRING. Dissociative excitation into both the D and 2D channels (D + D or D 2 ) were studied. The 2D channel occurs at energies below threshold for the ion's dissociative states, which indicates that resonant enhanced dissociative excitation via autoionizing resonances takes place. No measurable effect could be observed for the dissociative recombination cross sections when an electric field of 30 V/cm was applied to the electron-ion interaction region. (orig.)

  3. Scanning electron microscope/energy dispersive x ray analysis of impact residues in LDEF tray clamps

    Science.gov (United States)

    Bernhard, Ronald P.; Durin, Christian; Zolensky, Michael E.

    1993-01-01

    Detailed optical scanning of tray clamps is being conducted in the Facility for the Optical Inspection of Large Surfaces at JSC to locate and document impacts as small as 40 microns in diameter. Residues from selected impacts are then being characterized by Scanning Electron Microscopy/Energy Dispersive X-ray Analysis at CNES. Results from this analysis will be the initial step to classifying projectile residues into specific sources.

  4. Excitation and ionization of ions by electron impact. Technical progress report, September 1, 1974--May 31, 1975

    International Nuclear Information System (INIS)

    Feeney, R.K.; Divine, T.F.; Kovac, R.M.; McPherson, D.; Sayle, W.E.

    1975-01-01

    This effort is devoted to experimental measurements of electron impact excitation and ionization cross sections of ions. The cross sections of interest are those of importance in the diagnostics of CTR plasmas. Current tasks include: the completion of absolute measurements of the electron impact cross sections for Rb + , Cs + , and Tl + ions; and determination of the absolute electron impact excitation cross sections for selected transitions in Li + and other He-, Li-, and Be-like ions. (U.S.)

  5. THE HIGH-RESOLUTION EXTREME-ULTRAVIOLET SPECTRUM OF N{sub 2} BY ELECTRON IMPACT

    Energy Technology Data Exchange (ETDEWEB)

    Heays, A. N. [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands); Ajello, J. M.; Aguilar, A. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109 (United States); Lewis, B. R.; Gibson, S. T., E-mail: heays@strw.leidenuniv.nl [Research School of Physics and Engineering, The Australian National University, Canberra, ACT 0200 (Australia)

    2014-04-01

    We have analyzed high-resolution (FWHM = 0.2 Å) extreme-ultraviolet (EUV, 800-1350 Å) laboratory emission spectra of molecular nitrogen excited by an electron impact at 20 and 100 eV under (mostly) optically thin, single-scattering experimental conditions. A total of 491 emission features were observed from N{sub 2} electronic-vibrational transitions and atomic N I and N II multiplets and their emission cross sections were measured. Molecular emission was observed at vibrationally excited ground-state levels as high as v'' = 17, from the a {sup 1}Π {sub g} , b {sup 1}Π {sub u} , and b'{sup 1}Σ {sub u} {sup +} excited valence states and the Rydberg series c'{sub n} {sub +1} {sup 1}Σ {sub u} {sup +}, c{sub n} {sup 1}Π {sub u} , and o{sub n} {sup 1}Π {sub u} for n between 3 and 9. The frequently blended molecular emission bands were disentangled with the aid of a sophisticated and predictive quantum-mechanical model of excited states that includes the strong coupling between valence and Rydberg electronic states and the effects of predissociation. Improved model parameters describing electronic transition moments were obtained from the experiment and allowed for a reliable prediction of the vibrationally summed electronic emission cross section, including an extrapolation to unobserved emission bands and those that are optically thick in the experimental spectra. Vibrationally dependent electronic excitation functions were inferred from a comparison of emission features following 20 and 100 eV electron-impact collisional excitation. The electron-impact-induced fluorescence measurements are compared with Cassini Ultraviolet Imaging Spectrograph observations of emissions from Titan's upper atmosphere.

  6. Somatoform and psychoform dissociation among women with orgasmic and sexual pain disorders.

    Science.gov (United States)

    Farina, Benedetto; Mazzotti, Eva; Pasquini, Paolo; Mantione, Maria Giuseppina

    2011-01-01

    Since the 20th century, psychogenic female sexual dysfunctions (FSD), like some somatoform and conversion disorders, have been considered an expression of somatoform dissociation. Several studies have reported dissociative symptoms in different somatoform and conversion disorders, but limited data are available on dissociation among patients with FSD. The aim of this study was to assess somatoform and psychoform dissociation among patients with women's orgasmic disorder, dyspareunia, and vaginismus. A battery of self-administered questionnaires (Somatoform Dissociation Questionnaire, Dissociative Experiences Scale, Hospital Anxiety and Depression Scale, Impact of Event Scale-Revised) was given to 200 gynecological outpatients to assess psychoform and somatoform dissociation and their association with FSD. A strong association between somatoform dissociation and FSD was observed (adjusted odds ratio [OR] = 5.39, 95% confidence interval [CI] = 1.15-25.32), the association between somatoform and psychoform dissociation being estimated by an adjusted OR of 4.83 (95% CI = 1.17-19.91). Our results are compatible with the idea that some forms of FSD could be regarded as somatoform dissociative disorders.

  7. Electron-impact excitation rate-coefficients and polarization of subsequent emission for Ar"+ ion

    International Nuclear Information System (INIS)

    Dipti; Srivastava, Rajesh

    2016-01-01

    Electron impact excitation in Ar"+ ions has been studied by using fully relativistic distorted wave theory. Calculations are performed to obtain the excitation cross-sections and rate-coefficients for the transitions from the ground state 3p"5 (J=3/2) to fine-structure levels of excited states 3p"44s, 3p"44p, 3p"45s, 3p"45p, 3p"43d and 3p"44d. Polarization of the radiation following the excitation has been calculated using the obtained magnetic sub-level cross-sections. Comparison of the present rate-coefficients is also done with the previously reported theoretical results for some unresolved fine structure transitions. - Highlights: • Fully relativistic distorted wave theory has been used to study the excitation of fine-structure states of Ar"+. • We have calculated electron-impact excitation cross-sections for the wide range of incident electron energies. • Electron impact excitation rate-coefficients are calculated as a function of electron temperature. • Polarization of photons emitted following the decay of the excited fine-structure states are also reported.

  8. Impact of plasma triangularity and collisionality on electron heat transport in TCV L-mode plasmas

    International Nuclear Information System (INIS)

    Camenen, Y.; Pochelon, A.; Behn, R.; Bottino, A.; Bortolon, A.; Coda, S.; Karpushov, A.; Sauter, O.; Zhuang, G.

    2007-01-01

    The impact of plasma shaping on electron heat transport is investigated in TCV L-mode plasmas. The study is motivated by the observation of an increase in the energy confinement time with decreasing plasma triangularity which may not be explained by a change in the temperature gradient induced by changes in the geometry of the flux surfaces. The plasma triangularity is varied over a wide range, from positive to negative values, and various plasmas conditions are explored by changing the total electron cyclotron (EC) heating power and the plasma density. The mid-radius electron heat diffusivity is shown to significantly decrease with decreasing triangularity and, for similar plasma conditions, only half of the EC power is required at a triangularity of -0.4 compared with +0.4 to obtain the same temperature profile. Besides, the observed dependence of the electron heat diffusivity on the electron temperature, electron density and effective charge can be grouped in a unique dependence on the plasma effective collisionality. In summary, the electron heat transport level exhibits a continuous decrease with decreasing triangularity and increasing collisionality. Local gyro-fluid and global gyro-kinetic simulations predict that trapped electron modes are the most unstable modes in these EC heated plasmas with an effective collisionality ranging from 0.2 to 1. The modes stability dependence on the plasma triangularity is investigated

  9. Electron impact excitation collision strengths for neon-like Ni XIX ...

    Indian Academy of Sciences (India)

    Abstract. In a recent paper [Pramana – J. Phys. 64, 129 (2005)] results have been presented for electron impact excitation collision strengths for transitions among the fine- structure levels of the 2s22p6 and 2s22p53s configurations of Ni XIX. In this paper we demonstrate through an independent calculation with the ...

  10. Electron impact excitation of 1'S-2'S transition in helium

    International Nuclear Information System (INIS)

    Mohanty, J.P.; Singh, C.S.

    1989-01-01

    The modified variable-charge Coulomb-projected Born approximation is applied to electron impact excitation of 1 1 S-2 1 S transition in helium. The results are compared with other theoretical and experimental results. (author). 30 refs., 4 figs

  11. The Impact of Electronic Mind Maps on Students' Reading Comprehension

    Science.gov (United States)

    Mohaidat, Mohammad Mahmoud Talal

    2018-01-01

    This study aimed to investigate the impact of the electronic mind map (IMindMap) on the development of reading comprehension among the ninth grade students in Jordan. The sample of the study consisted of two ninth grade sections from two public schools in Irbid First Directorate during the academic 2016-2017. Each section consisted of (30)…

  12. Electron impact excitation collision strengths for neon-like Ni XIX ...

    Indian Academy of Sciences (India)

    In a recent paper [Pramana - J. Phys. 64, 129 (2005)] results have been presented for electron impact excitation collision strengths for transitions among the fine-structure levels of the 2s22p6 and 2s22p53s configurations of Ni XIX. In this paper we demonstrate through an independent calculation with the relativistic -matrix ...

  13. Impact of Electronic Tax Registers on VAT Compliance: A Study of ...

    African Journals Online (AJOL)

    The purpose of this study was to assess the impact of use of Electronic Tax Registers (ETRs ) on Value Added Tax (VAT) compliance among private business firms in Kisumu city, Kenya. A sample of 233 private firms was selected from a population of 590 private firms using stratified sampling technique. The data was ...

  14. Electron collision cross sections and radiation chemistry

    International Nuclear Information System (INIS)

    Hatano, Y.

    1983-01-01

    A survey is given of the cross section data needs in radiation chemistry, and of the recent progress in electron impact studies on dissociative excitation of molecules. In the former some of the important target species, processes, and collision energies are presented, while in the latter it is demonstrated that radiation chemistry is a source of new ideas and information in atomic collision research. 37 references, 4 figures

  15. Simple and universal model for electron-impact ionization of complex biomolecules

    Science.gov (United States)

    Tan, Hong Qi; Mi, Zhaohong; Bettiol, Andrew A.

    2018-03-01

    We present a simple and universal approach to calculate the total ionization cross section (TICS) for electron impact ionization in DNA bases and other biomaterials in the condensed phase. Evaluating the electron impact TICS plays a vital role in ion-beam radiobiology simulation at the cellular level, as secondary electrons are the main cause of DNA damage in particle cancer therapy. Our method is based on extending the dielectric formalism. The calculated results agree well with experimental data and show a good comparison with other theoretical calculations. This method only requires information of the chemical composition and density and an estimate of the mean binding energy to produce reasonably accurate TICS of complex biomolecules. Because of its simplicity and great predictive effectiveness, this method could be helpful in situations where the experimental TICS data are absent or scarce, such as in particle cancer therapy.

  16. Source formulation for electron-impact ionization for fluid plasma simulations

    DEFF Research Database (Denmark)

    Müller, S.H.; Holland, C.; Tynan, G.R.

    2009-01-01

    The derivation of the correct functional form of source terms in plasma fluid theory is revisited. The relation between the fluid source terms and atomic physics differential cross sections is established for particle-impact ionization. It is shown that the interface between atomic and plasma phy...... electron temperature regimes in a wide variety of basic plasma physics experiments, including the trends across different gases.......The derivation of the correct functional form of source terms in plasma fluid theory is revisited. The relation between the fluid source terms and atomic physics differential cross sections is established for particle-impact ionization. It is shown that the interface between atomic and plasma...... physics is completely described by three scalar functions of the incident particle energy. These are the total cross section and the newly introduced forward momentum and energy functions, which are properties of the differential cross sections only. For electron-impact ionization, the binary...

  17. Radiation levels at CERN's injectors and their impact on electronic equipment

    CERN Document Server

    AUTHOR|(SzGeCERN)649218; Brugger, Markus

    2013-01-01

    Electronic devices operating in hostile radiation environments, such as those found close to high-energy particle accelerators, can suffer from different types of radiation induced failures. At CERN, the mixed particle and energy radiation fields present at the Large Hadron Collider (LHC) and its injector chain can give rise to both stochastic and cumulative effects causing radiation induced failures of exposed electronics and materials, thus directly impacting components and system lifetimes, as well as maintenance requirements. With its original focus on the LHC, the Radiation to Electronics (R2E) project has been successfully implementing mitigation actions in order to avoid accelerator downtime due to radiation induced failures on active electronics. In a next step, the emphasis is put on CERN's injector chain, collecting the respective available information about radiation levels, the definition of additional monitoring requirements and a critical analysis of present and future equipment installations. T...

  18. Hopping approach towards exciton dissociation in conjugated polymers

    International Nuclear Information System (INIS)

    Emelianova, E. V.; Auweraer, M. van der; Baessler, H.

    2008-01-01

    By employing random walk an analytic theory for the dissociation of singlet excitons in a random organic solid, for instance, a conjugated polymer, has been developed. At variance of conventional three-dimensional Onsager theory, it is assumed that an exciton with finite lifetime can first transfer endothermically an electron to an adjacent site, thereby generating a charge transfer state whose energy is above the energy of that of the initial exciton. In a second step the latter can fully dissociate in accordance with Onsager's concept Brownian motion. The results indicate that, depending of the energy required for the first jump, the first jump contributes significantly to the field dependence of the dissociation yield. Disorder weakens the temperature dependence of the yield dramatically and precludes extracting information on the exciton binding energy from it

  19. Correlations between channel probabilities in collisional dissociation of D3+

    International Nuclear Information System (INIS)

    Abraham, S.; Nir, D.; Rosner, B.

    1984-01-01

    Measurements of the dissociation of D 3 + ions at 300--600 keV under single- and multiple-collision conditions in Ar- and H 2 -gas targets have been performed. A complete separation of all dissociation channels was achieved, including the neutral channels, which were resolved using a fine-mesh technique. Data analysis in the multiple-collision regime confirms the validity of the rate equations governing the charge exchange processes. In the single-collision region the analysis yields constant relations between channel probabilities. Data rearrangement shows probability factorization and suggests that collisional dissociation is a two-stage process, a fast electron exchange followed by rearrangement and branching to the exit channels

  20. Target correlation and polarization effects on the electron impact ionization of He atoms

    Energy Technology Data Exchange (ETDEWEB)

    Saha, Hari P, E-mail: hps1@physics.ucf.edu [Physics Department, University of Central Florida, Orlando, FL 32816 (United States)

    2011-03-28

    We have reported here the results of our investigation of the effects of electron correlation and polarization of the target in the incident channel on the electron impact ionization of the helium atom. The triple differential cross section (TDCS) is calculated for 28.6 eV incident electron energy for the case when the two final-state outgoing electrons share 4.0 eV excess energy equally and unequally and leave in the opposite direction. The electron correlation and polarization of the He-target in the initial state are considered completely ab initio using the recently extended multiconfiguration Hartree-Fock method. The electron correlation between the two outgoing electrons in the final state is included through the variationally determined screening potential. It is found that both target correlation and polarization in the incident channel play an important role; the polarization has larger effect on the TDCS than the target correlation. We compared our results with available experimental and theoretical data.

  1. [Dissociative identity disorder or schizophrenia?].

    Science.gov (United States)

    Tschöke, S; Steinert, T

    2010-01-01

    We present a case of dissociative identity disorder in which Schneiderian first rank symptoms were present besides of various states of consciousness. Thus the diagnosis of schizophrenia had to be considered. Formally, the symptoms met ICD-10 criteria for schizophrenia. However, taking into account the lack of formal thought disorder and of negative symptoms as well as a typical history of severe and prolonged traumatisation, we did not diagnose a co-morbid schizophrenic disorder. There is good evidence for the existence of psychotic symptoms among patients with dissociative disorders. However, in clinical practice this differential diagnosis is rarely considered.

  2. Diffraction dissociation at the LHC

    Energy Technology Data Exchange (ETDEWEB)

    Jenkovszky, Laszlo [Bogolyubov Institute for Theoretical Physics (BITP), Ukrainian National Academy of Sciences 14-b, Metrolohichna str., Kiev, 03680, Ukraine and Wigner Research Centre for Physics, Hungarian Academy of Sciences 1525 Budapest, POB 49 (Hungary); Orava, Risto [Institute of Physics, Division of Elementary Particle Physics, P.O. Box 64 (Gustaf Haellstroeminkatu 2a), FI-00014 University of Helsinki, Finland and CERN, CH-1211 Geneva 23 (Switzerland); Salii, Andrii [Bogolyubov Institute for Theoretical Physics (BITP), Ukrainian National Academy of Sciences 14-b, Metrolohichna str., Kiev, 03680 (Ukraine)

    2013-04-15

    We report on recent calculations of low missing mass single (SD) and double (DD) diffractive dissociation at LHC energies. The calculations are based on a dual-Regge model, dominated by a single Pomeron exchange. The diffractively excited states lie on the nucleon trajectory N*, appended by the isolated Roper resonance. Detailed predictions for the squared momentum transfer and missing mass dependence of the differential and integrated single-and double diffraction dissociation in the kinematical range of present and future LHC measurements are given.

  3. Diffraction dissociation at the LHC

    International Nuclear Information System (INIS)

    Jenkovszky, László; Orava, Risto; Salii, Andrii

    2013-01-01

    We report on recent calculations of low missing mass single (SD) and double (DD) diffractive dissociation at LHC energies. The calculations are based on a dual-Regge model, dominated by a single Pomeron exchange. The diffractively excited states lie on the nucleon trajectory N*, appended by the isolated Roper resonance. Detailed predictions for the squared momentum transfer and missing mass dependence of the differential and integrated single-and double diffraction dissociation in the kinematical range of present and future LHC measurements are given.

  4. Dissociative symptoms and dissociative disorders comorbidity in obsessive compulsive disorder: Symptom screening, diagnostic tools and reflections on treatment

    OpenAIRE

    Belli, Hasan

    2014-01-01

    Borderline personality disorder, conversion disorder and obsessive compulsive disorder frequently have dissociative symptoms. The literature has demonstrated that the level of dissociation might be correlated with the severity of obsessive compulsive disorder (OCD) and that those not responding to treatment had high dissociative symptoms. The structured clinical interview for DSM-IV dissociative disorders, dissociation questionnaire, somatoform dissociation questionnaire and dissociative expe...

  5. Direct measurement of exciton dissociation energy in polymers

    Czech Academy of Sciences Publication Activity Database

    Toušek, J.; Toušková, J.; Chomutová, R.; Paruzel, Bartosz; Pfleger, Jiří

    2017-01-01

    Roč. 7, č. 1 (2017), s. 1-6, č. článku 015113. ISSN 2158-3226 Institutional support: RVO:61389013 Keywords : exciton dissociation energy * polymers * SCR Subject RIV: CD - Macromolecular Chemistry OBOR OECD: Polymer science Impact factor: 1.568, year: 2016

  6. Dynamics of dissociation versus ionization in strong laser fields

    International Nuclear Information System (INIS)

    DiMauro, L.F.; Yang, B.

    1993-01-01

    In this paper, experimental results are presented which clearly demonstrate the effectiveness that an external field has in altering the dissociation dynamics. The experiment examines the strong-field dissociation dynamics of molecular hydrogen ions and its deuterated isotopes. These studies involve multiphoton excitation in the intensity regime of 10 11-14 W/cm 2 with the fundamental and second harmonic of a ND:YAG or ND:YLF laser system. Measurements include energy resolved electron and mass spectroscopy which provide useful probes in elucidating the interaction dynamics predicted by existing models. The example this in this paper, examines the strong-field dissociation of H 2 + , HD + , and D 2 + at green (0.5 μm) and (1μm) frequencies. The diatomic ions are formed via multiphonon ionization of the neutral precursor which is physically separable from the dissociation process. This study provides the first observation of the dynamics associated with the above threshold dissociation (ATD) process and analogies will be made with the more familiar above threshold ionization (ATI) phenomenon

  7. D-, O- and OD- desorption induced by low-energy (0-20 eV) electron impact on amorphous D2O films

    International Nuclear Information System (INIS)

    Pan Xiaoning; Abdoul-Carime, Hassan; Cloutier, Pierre; Bass, Andrew D.; Sanche, Leon

    2005-01-01

    We report measurements of low-energy electron stimulated desorption of D - , O - and OD - anions from multilayer amorphous D 2 O films physisorbed on a Pt substrate. The 0-20 eV incident energy dependence (i.e., the yield function) of the desorbed D - yield reveals the presence of a strong peak located at 7.2 eV with a shoulder near 9 eV, which are due to dissociation of the transient states 2 B 1 and 2 A 1 of D 2 O, respectively. The O - and OD - yield functions each exhibit a single broad structure between 5 and 12 eV which also result from dissociative electron attachment (DEA). Due to the weakness of the O - and OD - signals, three possible processes involving DEA must be considered to explain their yield functions, i.e., direct DEA, reactive scattering and DEA to a new product in the film synthesized by the electron beam. It is concluded that at large electron doses (>7.5x10 14 electrons/cm 2 ), these broad peaks arise from DEA to a new product, whereas at lower dose the possibility of direct DEA (i.e., e - +D 2 O→D 2 O - →O - +D 2 and OD - +D) cannot be entirely discounted. Above 15 eV, all anion yield functions exhibit a monotonic rise due to direct dipolar dissociation

  8. Intermediate energy cross sections for electron-impact vibrational-excitation of pyrimidine

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Ellis-Gibbings, L.; García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); Nixon, K. L. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); School of Biology, Chemistry and Forensic Science, University of Wolverhampton, Wolverhampton WV1 1LY (United Kingdom); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2015-09-07

    We report differential cross sections (DCSs) and integral cross sections (ICSs) for electron-impact vibrational-excitation of pyrimidine, at incident electron energies in the range 15–50 eV. The scattered electron angular range for the DCS measurements was 15°–90°. The measurements at the DCS-level are the first to be reported for vibrational-excitation in pyrimidine via electron impact, while for the ICS we extend the results from the only previous condensed-phase study [P. L. Levesque, M. Michaud, and L. Sanche, J. Chem. Phys. 122, 094701 (2005)], for electron energies ⩽12 eV, to higher energies. Interestingly, the trend in the magnitude of the lower energy condensed-phase ICSs is much smaller when compared to the corresponding gas phase results. As there is no evidence for the existence of any shape-resonances, in the available pyrimidine total cross sections [Baek et al., Phys. Rev. A 88, 032702 (2013); Fuss et al., ibid. 88, 042702 (2013)], between 10 and 20 eV, this mismatch in absolute magnitude between the condensed-phase and gas-phase ICSs might be indicative for collective-behaviour effects in the condensed-phase results.

  9. Dissociative symptoms and neuroendocrine dysregulation in depression.

    Science.gov (United States)

    Bob, Petr; Fedor-Freybergh, Peter; Jasova, Denisa; Bizik, Gustav; Susta, Marek; Pavlat, Josef; Zima, Tomas; Benakova, Hana; Raboch, Jiri

    2008-10-01

    Dissociative symptoms are traditionally attributed to psychological stressors that produce dissociated memories related to stressful life events. Dissociative disorders and dissociative symptoms including psychogenic amnesia, fugue, dissociative identity-disorder, depersonalization, derealization and other symptoms or syndromes have been reported as an epidemic psychiatric condition that may be coexistent with various psychiatric diagnoses such as depression, schizophrenia, borderline personality disorder or anxiety disorders. According to recent findings also the somatic components of dissociation may occur and influence brain, autonomic and neuroendocrine functions. At this time there are only few studies examining neuroendocrine response related to dissociative symptoms that suggest significant dysregulation of the hypothalamus-pituitary-adrenal (HPA) axis. The aim of the present study is to perform examination of HPA axis functioning indexed by basal cortisol and prolactin and test their relationship to psychic and somatoform dissociative symptoms. Basal cortisol and prolactin and psychic and somatoform dissociative symptoms were assessed in 40 consecutive inpatients with diagnosis of unipolar depression mean age 43.37 (SD=12.21). The results show that prolactin and cortisol as indices of HPA axis functioning manifest significant relationship to dissociative symptoms. Main results represent highly significant correlations obtained by simple regression between psychic dissociative symptoms (DES) and serum prolactin (R=0.55, p=0.00027), and between somatoform dissociation (SDQ-20) and serum cortisol (R=-0.38, p=0.015). These results indicate relationship between HPA-axis reactivity and dissociative symptoms in unipolar depressive patients that could reflect passive coping behavior and disengagement.

  10. School Superintendents' Use of Electronic Communication Technology and Its Impact on Their Efficacy as a School District Leader

    Science.gov (United States)

    Brock, Cecilia

    2017-01-01

    As apex leaders, school superintendents are impacted by the continuous demand to be effective while utilizing electronic communication technology. The purpose of this study is to investigate how the use of electronic communication technology impacts a school superintendent's efficacy. Public education, in the twenty-first century, finds itself in…

  11. Laser - assisted multiphoton ionization of ground state Li{sup +} by electron and positron impact

    Energy Technology Data Exchange (ETDEWEB)

    Deb, S Ghosh; Sinha, C, E-mail: srabanti.ghosh@gmail.co, E-mail: chand_sin@hotmail.co [Theoretical Physics Department, Indian Association for the Cultivation of Science, Kolkata - 700032 (India)

    2009-11-01

    The influence of the laser field on the dynamics of (e, 2e) process of Li{sup +} ion by electron / positron impact is studied for coplanar geometry with laser polarization parallel to the incident momentum. The laser dressed projectile wavefunctions are chosen as Coulomb Volkov (CV) while for ejected electron, modified CV is considered. The target dressing is constructed using the time dependent perturbation theory. Laser field suppresses the FF cross-sections significantly for single photon exchange while for multiple photon exchanges the cross-sections are enhanced. TDCS is quite sensitive with respect to the initial phase of the laser field.

  12. Coulomb correlations in electron and positron impact ionization of hydrogen at intermediate and higher energies

    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)

  13. Triple-root jump in spacecraft potential due to electron beam emission or impact

    International Nuclear Information System (INIS)

    Lai, S.T.

    1992-01-01

    Triple-root jump in spacecraft potential is well understood in the double Maxwellian model of the natural space environment. In this paper, however, the author points out that triple-root jumps in spacecraft potential may also occur during photoemission or electron beam emission from a spacecraft. Impact of an incoming electron beam on a spacecraft may also cause triple-root jumps provided that the beam, ambient plasma, and surface parameters satisfy certain inequality conditions. The parametric conditions under which such beam induced triple-root jumps may occur are presented

  14. Electron impact excitation of complex atoms and ions. Pt. 2: forbidden transitions in Ni+

    International Nuclear Information System (INIS)

    Watts, M.S.T.; Berrington, K.A.; Burke, P.G.

    1996-01-01

    This letter reports the first application of the new R-matrix program package RMATRX II to electron impact excitation of a near neutral open d-shell ion. In this calculation for Ni + , all states corresponding to the configuration 3d 9 , 3d 8 4s and 3d 8 4p have been included in the expansion of the total wavefunction. Thermally averaged collision strengths for forbidden transitions involving the even parity states are presented in tabular form for temperatures between 5000 K and 20 000 K. The importance of including accurate C1 expansions for both the target and the (N + 1)-electron terms is demonstrated. (Author)

  15. Ionization of molecules by electron impact: Differential and total cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Rezkallah, Z. [Laboratoire de Physique Quantique et Systemes Dynamiques, Departement de physique, Faculte des sciences, Universite Ferhat Abbas, Setif 19000 (Algeria); Houamer, S., E-mail: hosalim@yahoo.com [Laboratoire de Physique Quantique et Systemes Dynamiques, Departement de physique, Faculte des sciences, Universite Ferhat Abbas, Setif 19000 (Algeria); Dal Cappello, C. [Laboratoire de Physique Moleculaire et des Collisions, Universite Paul Verlaine-Metz, Institut de Physique, 1 Boulevard Arago, 57078 Metz Cedex 3 (France); Charpentier, I. [Laboratoire de Physique et Mecanique des Materiaux, Universite Paul Verlaine-Metz UMR 7554, ile du Saulcy, 57045 Metz Cedex 1 (France); Roy, A.C. [School of Mathematical Sciences, Ramakrishna Mission Vivekananda University, Belur Math 711202, West Bengal (India)

    2011-12-01

    The first Born approximation is applied to calculate differential and total ionization cross sections of a set of small molecules, namely, HF, H{sub 2}O, NH{sub 3} and CH{sub 4} by electron impact. The molecular targets are described by single center molecular orbitals consisting of linear combinations of atomic orbitals (MO-LCAO). First, we have considered electron momentum spectroscopy experiments to check the accuracy of the wave functions. The triply, doubly, singly differential and total cross sections are then evaluated in a systematic way for a variety of kinematics. The results are discussed and compared with experiments.

  16. Electron-impact excitation out of the metastable levels of Krypton

    International Nuclear Information System (INIS)

    Jung, R.O.; Stone, Tom E.; Boffard, John B.; Anderson, L.W.; Lin, Chun C.

    2005-01-01

    We have measured the electron-impact excitation cross sections out of the two metastable levels of Kr into the ten levels of the 4p 5 5p configuration. For a common 4p 5 5p final level, the peak excitation cross sections out of the two individual 4p 5 5s metastable levels are found to differ by 1 to 2 orders of magnitude. This is explained by the special features of the electronic structure of the two configurations involved. The peak cross sections are 10 to 1600 times larger than the corresponding peak cross sections out of the ground state

  17. Fast-electron-impact study on excitations of 4p, 4s, and 3d electrons of krypton

    International Nuclear Information System (INIS)

    Yuan Zhensheng; Zhu Linfan; Liu Xiaojing; Li Wenbin; Cheng Huadong; Xu Kezun; Zhong Zhiping

    2002-01-01

    Absolute optical oscillator strength densities for the excitations of the electrons 4p, 4s, and 3d have been measured. Their absolute optical oscillator strengths have also been obtained. An enhancement above the 4p ionization threshold in the photoabsorption spectrum was assigned as a delayed maximum which arises from the photoionization process of 4p→εd according to present Dirac-Slater calculation. In the energy region of 4s autoionization, we have observed several features that are absent in previous fast-electron-impact work, but exist in optical measurements. We clarify this discrepancy here. Two Rydberg series of optically forbidden transitions, i.e., 4s -1 ns( 1 S) (n=5,6,7) and 4s -1 nd( 1 D) (n=4,5,6,7) have been observed when the spectrometer worked at conditions with larger momentum transfers, namely, K 2 =0.23 a.u. and 0.67 a.u. Furthermore, the absolute optical oscillator strengths for the 3d excitation have been obtained

  18. The Impact of the Electronic Payment System on the Development of Nowadays Society: an Economic and a Managerial Perspective

    Directory of Open Access Journals (Sweden)

    Cristina Raluca Popescu

    2015-12-01

    Full Text Available The paper “The Impact of the Electronic Payment System on the Development of Nowadays Society: an Economic and a Managerial Perspective” presents the aspects concerning the impact of the electronic payment system on the development of nowadays society as an economic and a managerial perspective. Our research focuses on issues related to the payments sector, the Smartcard, the Electronic Banking,payment systems based on bank cards, the Cyber cash, and the electronic payment systems (1 Net Cash and (2 E-Cash, Micro-payment systems with (1 Millicent and (2 Cyber Coin, as well as the electronic check payments.

  19. Fracture-dissociation of ceramic liner.

    Science.gov (United States)

    Hwang, Sung Kwan; Oh, Jin-Rok; Her, Man Seung; Shim, Young Jun; Cho, Tae Yeun; Kwon, Sung Min

    2008-08-01

    The use of BIOLOX delta ceramic (CeramTec AG, Plochingen, Germany) has been increasing. This ceramic prevents cracking by restraining the phase transformation due to the insertion of nano-sized, yttria-stabilized tetragonal zirconia into the alumina matrix. This restrains the progress of cracking through the formation of platelet-like crystal or whiskers due to the addition of an oxide additive. We observed a case of BIOLOX delta ceramic liner (CeramTec AG) rim fracture 4 months postoperatively. Radiographs showed that the ceramic liner was subluxated from the acetabular cup. Scratches on the acetabular cup and femoral neck were seen, and the fracture was visible on the rim of the liner. Under electron microscope, metal particle coatings from the ceramic liner were identified. The ceramic liner, fracture fragments, and adjacent tissues were removed and replaced with a ceramic liner and femoral head of the same size and design. We believe the mechanism of the fracture-dissociation of the ceramic liner in this case is similar to a case of separation of the ceramic liner from the polyethylene shell in a sandwich-type ceramic-ceramic joint. To prevent ceramic liner fracture-dissociation, the diameter of the femoral neck needs to be decreased in a new design, while the diameter of the femoral head needs to be increased to ensure an increase in range of motion.

  20. DISSOCIATIVE DISORDERS IN DSM-5

    NARCIS (Netherlands)

    Spiegel, David; Loewenstein, Richard J.; Lewis-Fernandez, Roberto; Sar, Vedat; Simeon, Daphne; Vermetten, Eric; Cardena, Etzel; Dell, Paul F.

    Background: We present recommendations for revision of the diagnostic criteria for the Dissociative Disorders (DDs) for DSM-5. The periodic revision of the DSM provides an opportunity to revisit the assumptions underlying specific diagnoses and the empirical support, or lack of it, for the defining

  1. Hydrogen dissociation on metal surfaces

    NARCIS (Netherlands)

    Wijzenbroek, M.

    2016-01-01

    Dissociative chemisorption is an important reaction step in many catalytic reactions. An example of such a reaction is the Haber-Bosch process, which is used commercially to produce ammonia, an important starting material in the production of fertilisers. In theoretical descriptions of such chemical

  2. Energy localization and molecular dissociation

    International Nuclear Information System (INIS)

    Takeno, S.; Tsironis, G.P.

    2005-01-01

    We study analytically as well as numerically the role that large-amplitude vibrations play during the process of molecular dissociation. Our model consists of a linear three-atom molecule composed of identical atoms interacting with their nearest neighbors by Morse potentials. We find a close relation between energy localization and bond breaking and evaluate numerically the corresponding reaction paths

  3. Hyperspherical approach to double-electron excitation of He by fast-ion impact

    International Nuclear Information System (INIS)

    Moribayashi, K.; Hino, K.; Matsuzawa, M.; Kimura, M.

    1991-01-01

    Double-electron-excitation processes of He atoms by proton, antiproton, and C 6+ -ion impact have been theoretically investigated using the second-order Born approximation and the close-coupling method in the energy regime of MeV/u. The semiclassical impact-parameter method with a straight-line-trajectory approximation is employed to describe the collision processes. Hyperspherical wave functions are adopted to take full account of the strongly correlated motion of two atomic electrons in He. For proton and antiproton impact, it is found that the first-order mechanism dominates for excitation to the (2s2p) 1 Po excited state, while the second-order processes play a significant role in excitation to the (2s2s) 1 Se, (2p2p) 1 Se, and (2p2p) 1 De excited states at a few MeV/u. It should be noted that the doubly excited (2s2p) 1 Po state plays an important role as an intermediate state in these second-order processes in addition to the singly excited 1s2p 1 Po state. It is also found that the difference for the double-electron-excitation processes by proton impact and by antiproton impact is much smaller than that for the double-ionization processes in this energy range. For the C 6+ -ion impact, higher-order mechanisms play more important roles at a few MeV/u. The excitation mechanism is also discussed based on the classification scheme of the correlation quantum numbers, which enables us to obtain a more direct physical insight into the collision mechanism

  4. Quantum entanglement and the dissociation process of diatomic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Esquivel, Rodolfo O; Molina-Espiritu, Moyocoyani [Departamento de Quimica, Universidad Autonoma Metropolitana, 09340-Mexico DF (Mexico); Flores-Gallegos, Nelson [Unidad Profesional Interdisciplinaria de IngenierIa, Campus Guanajuato del Instituto Politecnico Nacional, 36275-Guanajuato (Mexico); Plastino, A R; Angulo, Juan Carlos; Dehesa, Jesus S [Instituto Carlos I de Fisica Teorica y Computacional, and Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Granada, 18071-Granada (Spain); Antolin, Juan, E-mail: esquivel@xanum.uam.mx, E-mail: arplastino@ugr.es [Departamento de Fisica Aplicada, EUITIZ, Universidad de Zaragoza, 50018-Zaragoza (Spain)

    2011-09-14

    In this work, we investigate quantum entanglement-related aspects of the dissociation process of some selected, representative homo- and heteronuclear diatomic molecules. This study is based upon high-quality ab initio calculations of the (correlated) molecular wavefunctions involved in the dissociation processes. The values of the electronic entanglement characterizing the system in the limit cases corresponding to (i) the united-atom representation and (ii) the asymptotic region when atoms dissociate are discussed in detail. It is also shown that the behaviour of the electronic entanglement as a function of the reaction coordinate R exhibits remarkable correspondences with the phenomenological description of the physically meaningful regimes comprising the processes under study. In particular, the extrema of the total energies and the electronic entanglement are shown to be associated with the main physical changes experienced by the molecular spatial electronic density, such as charge depletion and accumulation or bond cleavage regions. These structural changes are characterized by several selected descriptors of the density, such as the Laplacian of the electronic molecular distributions (LAP), the molecular electrostatic potential (MEP) and the atomic electric potentials fitted to the MEP.

  5. The return of dissociation as absence within absence.

    Science.gov (United States)

    Gurevich, Hayuta

    2014-12-01

    My aim is to translate Ferenczi's central concepts of the intrapsychic impact and imprint of early developmental trauma into both revived and contemporary conceptualizations. The concept of dissociation was renounced by Freud, yet it is returning as a cornerstone of recent trauma theories. Ferenczi used the concept of "repression," but used it in the sense of an intrapsychic imprint of early external trauma that fragments consciousness, that is, as dissociation. Furthermore, early trauma is double: an absence of protection that threatens existence of the self, combined with an absence of attachment and of recognition of this threat and terror; thus it is an absence-within-absence. This contemporary conceptualization entails a widening of the intrapsychic realm to include an intersubjective one, and regards dissociation as a unique and complex intrapsychic absence, which is a negative of the external absence-within-absence in the early environment.

  6. Electron-impact ionization of oriented molecules using the time-dependent close-coupling approach

    Energy Technology Data Exchange (ETDEWEB)

    Colgan, J [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Pindzola, M S, E-mail: jcolgan@lanl.gov [Department of Physics, Auburn University, Auburn, AL 36849 (United States)

    2011-04-01

    An overview is given on recent progress on computing triple differential cross sections for electron-impact ionization of the hydrogen molecule using a time-dependent close-coupling approach. Our calculations, when averaged over all molecular orientations, are generally in very good agreement with (e,2e) measurements made on H{sub 2}, where the molecular orientation is unknown, for a range of incident energies and outgoing electron angles and energies. In this paper, we present TDCS for ionization of H{sub 2} at specific molecular orientations. It is hoped that this study will help stimulate future measurements of TDCS from oriented H{sub 2} at medium impact energies.

  7. 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

  8. Models for calculation of dissociation energies of homonuclear diatomic molecules

    International Nuclear Information System (INIS)

    Brewer, L.; Winn, J.S.

    1979-08-01

    The variation of known dissociation energies of the transition metal diatomics across the Periodic Table is rather irregular like the bulk sublimation enthalpy, suggesting that the valence-bond model for bulk metallic systems might be applicable to the gaseous diatomic molecules and the various intermediate clusters. Available dissociation energies were converted to valence-state bonding energies considering various degrees of promotion to optimize the bonding. The degree of promotion of electrons to increase the number of bonding electrons is smaller than for the bulk, but the trends in bonding energy parallel the behavior found for the bulk metals. Thus using the established trends in bonding energies for the bulk elements, it was possible to calculate all unknown dissociation energies to provide a complete table of dissociation energies for all M 2 molecules from H 2 to Lr 2 . For solids such as Mg, Al, Si and most of the transition metals, large promotion energies are offset by strong bonding between the valence state atoms. The main question is whether bonding in the diatomics is adequate to sustain extensive promotion. The most extreme example for which a considerable difference would be expected between the bulk and the diatomics would be that of the Group IIA and IIB metals. The first section of this paper which deals with the alkaline earths Mg and Ca demonstrates a significant influence of the excited valence state even for these elements. The next section then expands the treatment to transition metals

  9. 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

  10. Angular distribution of ejected electrons from 20 keV He+ impact on He

    International Nuclear Information System (INIS)

    Tokoro, N.; Takenouchi, S.; Urakawa, J.; Oda, N.

    1982-01-01

    The angular distributions of ejected electrons in the energy range 5-70 eV have been measured at angles from 30 to 150 0 for 20 keV He + impact on He. The angular dependence of excitation cross sections of autoionisation states 2s 2 1 S and 2p 2 1 D+2s2p 1 P are in good agreement with previous data measured by Bordenave-Montesquieu et al (Phys. Rev.; A25:245 (1982)). The continuous parts of the electron spectra show symmetrical angular distributions around 90 0 in the laboratory frame for low-energy electrons (< approximately equal to 30 eV). These angular distributions are discussed in connection with the molecular autoionisation mechanism. (author)

  11. Angular distribution of ejected electrons from 20 keV He/sup +/ impact on He

    Energy Technology Data Exchange (ETDEWEB)

    Tokoro, N.; Takenouchi, S.; Urakawa, J.; Oda, N. (Tokyo Inst. of Tech. (Japan). Research Lab. of Nuclear Reactor)

    1982-10-28

    The angular distributions of ejected electrons in the energy range 5-70 eV have been measured at angles from 30 to 150/sup 0/ for 20 keV He/sup +/ impact on He. The angular dependence of excitation cross sections of autoionisation states 2s/sup 2/ /sup 1/S and 2p/sup 2/ /sup 1/D+2s2p /sup 1/P are in good agreement with previous data measured by Bordenave-Montesquieu et al (Phys. Rev.; A25:245 (1982)). The continuous parts of the electron spectra show symmetrical angular distributions around 90/sup 0/ in the laboratory frame for low-energy electrons (

  12. Forbidden transitions in excitation by electron impact in Co3+: an R-matrix approach

    International Nuclear Information System (INIS)

    Stancalie, V

    2011-01-01

    Collision strengths for the electron-impact excitation of forbidden transitions between 136 terms arising from 3d 6 , 3d 5 4s and 3d 5 4p configurations of Co 3+ have been calculated using the R-matrix method. The accuracy of a series of models for the target terms was considered, which form the basis for R-matrix collision calculations. The importance of including configuration interaction wave functions both in the target-state expansion and in the (N+1)-electron quadratically integrable function expansion is discussed. Collision strengths were calculated for incident electron energies up to 6 Ryd. These results are believed to be the first such values for this system and will be important for plasma modelling.

  13. Brightness measurement of an electron impact gas ion source for proton beam writing applications

    Energy Technology Data Exchange (ETDEWEB)

    Liu, N.; Santhana Raman, P. [Centre for Ion Beam Applications, Department of Physics, National University of Singapore, Singapore 117542 (Singapore); Department of Electrical and Computer Engineering, National University of Singapore, Singapore 117583 (Singapore); Xu, X.; Pang, R.; Kan, J. A. van, E-mail: phyjavk@nus.edu.sg [Centre for Ion Beam Applications, Department of Physics, National University of Singapore, Singapore 117542 (Singapore); Khursheed, A. [Department of Electrical and Computer Engineering, National University of Singapore, Singapore 117583 (Singapore)

    2016-02-15

    We are developing a high brightness nano-aperture electron impact gas ion source, which can create ion beams from a miniature ionization chamber with relatively small virtual source sizes, typically around 100 nm. A prototype source of this kind was designed and successively micro-fabricated using integrated circuit technology. Experiments to measure source brightness were performed inside a field emission scanning electron microscope. The total output current was measured to be between 200 and 300 pA. The highest estimated reduced brightness was found to be comparable to the injecting focused electron beam reduced brightness. This translates into an ion reduced brightness that is significantly better than that of conventional radio frequency ion sources, currently used in single-ended MeV accelerators.

  14. The impact of an electronic monitoring and reminder device on patient compliance with antihypertensive therapy

    DEFF Research Database (Denmark)

    Christensen, Arne; Christrup, Lona Louring; Fabricius, Paul Erik

    2010-01-01

    . In the first half of the study, patients using the device reported 91% compliance versus 85% in the control group. This difference diminished after crossover (88 versus 86%). BP was not affected. Electronic monitoring data on compliance revealed taking, dosing and timing compliance between 45 and 52% in study...... to be effective in improving patient compliance to some extent, but the combined effect has not been documented. OBJECTIVE: To assess the impact of an electronic reminder and monitoring device on patient compliance and BP control. METHODS: All patients received medical treatment with telmisartan once daily...... and were randomized to either electronic compliance monitoring with a reminder and monitoring device or standard therapy for 6 months. Both groups were crossed over after 6 months. Intervention effectiveness was assessed using self-reported compliance and BP. RESULTS: Data from 398 patients were analysed...

  15. Electron impact excitation of positive ions calculated in the Coulomb-Born approximation

    International Nuclear Information System (INIS)

    Nakazaki, Shinobu; Hashino, Tasuke

    1979-08-01

    Theoretical results on the electron impact excitation of positive ions are surveyed through the end of 1978. As a guide to the available data, a list of references is made. The list shows ion species, transitions, energy range and methods of calculation for the respective data. Based on the literature survey, the validity of the Coulomb-Born approximation is investigated. Comparisons with the results of the close-coupling and the distorted-wave methods are briefly summarized. (author)

  16. Excitation and ionization of ions by electron impact. Final report, September 1, 1969-March 31, 1980

    International Nuclear Information System (INIS)

    Feeney, R.K.; Hughes, D.W.; Hooper, J.W.

    1980-01-01

    This report presents a brief summary of the technical accomplishments of a research program active from September 1, 1969, through March 31, 1980. All of the work was related to the atomic collision process of importance in magnetic confinement fusion. A chronological tabulation of technical accomplishments, a list of publications, and a summary of progress in the measurement of electron impact ionization cross sections are given

  17. Dissociative Functions in the Normal Mourning Process.

    Science.gov (United States)

    Kauffman, Jeffrey

    1994-01-01

    Sees dissociative functions in mourning process as occurring in conjunction with integrative trends. Considers initial shock reaction in mourning as model of normal dissociation in mourning process. Dissociation is understood to be related to traumatic significance of death in human consciousness. Discerns four psychological categories of…

  18. Correlations in the hadronic double diffractive dissociation

    International Nuclear Information System (INIS)

    Goldegol, Alexandre.

    1991-05-01

    A given reaction of double diffractive dissociation is studied based on the three-component Deck Model. The correlations among the diffractive slope, the effective mass of the dissociated particle sub-system and the dissociation angle in the Gottfried-Jackson are studied based in this model. 9 refs, 19 figs

  19. Cross sections and oscillator strengths for electron-impact excitation of electronic states in polyatomic molecules. Application examples of the BEf- scaling model in optically-allowed transitions

    International Nuclear Information System (INIS)

    Kato, H.; Kawahara, H.; Hoshino, M.

    2009-12-01

    Integral cross sections for optically allowed electronic-state excitations by electron impact, are reviewed for polyatomic molecules by applying the Binary-Encounter-Bethe (BEB) scaling model. Following the context of the present review, the scaling model originally proposed by Yong-Ki Kim to determine electron-impact cross sections for ionization of atoms and molecules is also summarized briefly for its wide range of applications [Electron-Impact Cross Section Database, NIST, Y.-K. Kim]. The present report not only focuses on the need for the cross-section data, but also elucidates the verification of the scaling model in the general application for atoms and molecules. Since this report is for a data base, it is summarized for data base users by citing (copying) the descriptions in the original papers and the references within those papers in the style of a textbook. (author)

  20. Measurements of Charging of Apollo 17 Lunar Dust Grains by Electron Impact

    Science.gov (United States)

    Abbas, Mian M.; Tankosic, Dragana; Spann, James F.; Dube, Michael J.

    2008-01-01

    It is well known since the Apollo missions that the lunar surface is covered with a thick layer of micron size dust grains with unusually high adhesive characteristics. The dust grains observed to be levitated and transported on the lunar surface are believed to have a hazardous impact on the robotic and human missions to the Moon. The observed dust phenomena are attributed to the lunar dust being charged positively during the day by UV photoelectric emissions, and negatively during the night by the solar wind electrons. The current dust charging and the levitation models, however, do not fully explain the observed phenomena, with the uncertainty of dust charging processes and the equilibrium potentials of the individual dust grains. It is well recognized that the charging properties of individual dust grains are substantially different from those determined from measurements made on bulk materials that are currently available. An experimental facility has been developed in the Dusty Plasma Laboratory at MSFC for investigating the charging and optical properties of individual micron/sub-micron size positively or negatively charged dust grains by levitating them in an electrodynamic balance in simulated space environments. In this paper, we present the laboratory measurements on charging of Apollo 17 individual lunar dust grains by a low energy electron beam. The charging rates and the equilibrium potentials produced by direct electron impact and by secondary electron emission process are discussed.