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Sample records for electron-impact dissociative ionization

  1. Dissociative Ionization of Benzene by Electron Impact

    NASA Technical Reports Server (NTRS)

    Huo, Winifred; Dateo, Christopher; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We report a theoretical study of the dissociative ionization (DI) of benzene from the low-lying ionization channels. Our approach makes use of the fact that electron motion is much faster than nuclear motion and DI is treated as a two-step process. The first step is electron-impact ionization resulting in an ion with the same nuclear geometry as the neutral molecule. In the second step the nuclei relax from the initial geometry and undergo unimolecular dissociation. For the ionization process we use the improved binary-encounter dipole (iBED) model. For the unimolecular dissociation step, we study the steepest descent reaction path to the minimum of the ion potential energy surface. The path is used to analyze the probability of unimolecular dissociation and to determine the product distributions. Our analysis of the dissociation products and the thresholds of the productions are compared with the result dissociative photoionization measurements of Feng et al. The partial oscillator strengths from Feng et al. are then used in the iBED cross section calculations.

  2. Dissociative Ionization of Pyridine by Electron Impact

    NASA Technical Reports Server (NTRS)

    Dateo, Christopher; Huo, Winifred; Kwak, Dochan (Technical Monitor)

    2002-01-01

    In order to understand the damage of biomolecules by electrons, a process important in radiation damage, we undertake a study of the dissociative ionization (DI) of pyridine (C5H5N) from the low-lying ionization channels. The methodology used is the same as in the benzene study. While no experimental DI data are available, we compare the dissociation products from our calculations with the dissociative photoionization measurements of Tixier et al. using dipole (e, e(+) ion) coincidence spectroscopy. Comparisons with the DI of benzene is also made so as to understand the difference in DI between a heterocyclic and an aromatic molecule.

  3. Electron-Impact Ionization and Dissociative Ionization of Biomolecules

    NASA Technical Reports Server (NTRS)

    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.

  4. Electron-impact dissociation and ionization of NO+ ions

    NASA Astrophysics Data System (ADS)

    Belic, D. S.; Urbain, X.; Cherkani-Hassani, H.; Defrance, P.

    2016-07-01

    Absolute cross sections for electron-impact ionization and dissociation of NO+ ions are reported. Simple ionization to NO2+ ion and production of singly charged N+ and O+ and doubly charged N2+ and O2+ fragments have been investigated. The animated electron-ion crossed-beam method is applied in the energy range from the respective thresholds up to 2.5 keV. The maximum of the simple ionization cross section is found to be (3.49 ± 0.07) × 10‑17 cm2 at 135 eV. The total cross sections for N+ and O+ fragments at the maximum are found to be (13.9 ± 1.0) × 10‑17 cm2 and (14.0 ± 1.4) × 10‑17 cm2, respectively, both at an energy of 85 eV. By performing careful magnetic field scans of the detected signal, contributions of dissociative excitation and dissociative ionization to N+ and O+ production are determined separately. The cross sections for asymmetric dissociative ionization to N2+ and O2+ are found to be over one order of magnitude smaller. Distributions of the kinetic energy release to the fragments are determined for all dissociation processes.

  5. An experimental investigation of the dissociative ionization process of argon cluster ions induced by electron impact

    NASA Astrophysics Data System (ADS)

    Zhang, P.; Ma, X.; Yan, S.; Xu, S.; Zhang, S.; Zhu, X.; Li, B.; Feng, W.; Qian, D.; Zhang, R.; Guo, D.; Wen, W.; Zhang, D.; Yang, J.; Zhao, D.; Liu, H.

    2014-04-01

    Utilizing the Cold Target Recoil Ions Momentum Spectrometer (COLTRIMS), dissociative ionization of argon cluster was experimentally investigated by electron impact. The recoil ions produced both in the pure ionization process and the dissociative ionization channels are measured with collision energies from 100 and 1000 eV. The ratios of the dimer ions from pure ionization (Ar2P+) and the dimer ions from small cluster dissociation (Ar+2D) to the atomic argon ion (Ar+) in different stagnation pressures were obtained.

  6. Hydrocarbon rate coefficients for proton and electron impact ionization, dissociation, and recombination in a hydrogen plasma.

    SciTech Connect

    Alman, D.A.; Brooks, J.N.; Ruzic, D.N.; Wang, Z.

    1999-07-21

    We estimate cross sections and rate coefficients for proton and electron impact ionization, dissociation, and recombination of neutral and ionized hydrocarbon molecules and fragments of the form C{sub x}H{sub y}{sup k}, x = 1-3, y = 1-6, k = 0,1 in a thermalized hydrogen-electron plasma.

  7. Dissociative Ionization and Product Distributions of Benzene and Pyridine by Electron Impact

    NASA Technical Reports Server (NTRS)

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

    2003-01-01

    We report a theoretical study of the dissociative ionization (DI) and product distributions of benzene (C6H6) and pyridine (C5H5N) from their low-lying ionization channels. Our approach makes use of the fact that electronic motion is much faster than nuclear motion allowing DI to be treated as a two-step process. The first step is the electron-impact ionization resulting in an ion with the same nuclear geometry as the neutral molecule. In the second step, the nuclei relax from the initial geometry and undergo unimolecular dissociation. For the ionization process we use the improved binary-encounter dipole (iBED) model [W.M. Huo, Phys. Rev. A64,042719-I (2001)]. For the unimolecular dissociation, we use multiconfigurational self-consistent field (MCSCF) methods to determine the steepest descent pathways to the possible product channels. More accurate methods are then used to obtain better energetics of the paths which are used to determine unimolecular dissociation probabilities and product distributions. Our analysis of the dissociation products and the thresholds of their productions for benzene are compared with the recent dissociative photoionization meausurements of benzene by Feng et al. [R. Feng, G. Cooper, C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 123,211 (2002)] and the dissociative photoionization measurements of pyridine by Tixier et al. [S. Tixier, G. Cooper, R. Feng, C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 123,185 (2002)] using dipole (e,e+ion) coincidence spectroscopy.

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

    SciTech Connect

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

    1996-12-31

    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.

  9. Ion appearance energies at electron-impact dissociative ionization of sulfur hexafluoride molecule and its fragments

    NASA Astrophysics Data System (ADS)

    Demesh, Shandor Sh.; Remeta, Eugene Yu.

    2015-07-01

    Theoretical analysis of appearance energies for SF{/k +} ( k = 0- n) ion fragments of SF6 molecule as well as F+ and F{2/+} ions at electron-impact dissociative ionization of SF n ( n = 1-6) molecules is presented. Theoretical methods of GAMESS software package were used to calculate the total energies of neutral and charged molecular and atomic fragments. The dissociative ionization process is concluded to occur via repulsive highly-excited electronic states of the SF6 molecule and its fragments, due to which the observed appearance energies exceed the theoretical values. The electron binding energies on the molecular orbitals in the SF6 molecule are compared with the ion fragment appearance energies.

  10. Fragment appearance energies in dissociative ionization of a sulfur hexafluoride molecule by electron impact

    NASA Astrophysics Data System (ADS)

    Demesh, Sh. Sh.; Zavilopulo, A. N.; Shpenik, O. B.; Remeta, E. Yu.

    2015-06-01

    Theoretical analysis of the fragment appearance energies corresponding to possible channels of formation of SF{/k +} fragments in dissociative ionization of the SF6 molecule by an electron impact is carried out. The total energies of neutral and ion molecular and atomic fragments are calculated using the theoretical methods of the GAMESS program complex. It is concluded that apart from dissociative ionization via autoionizing repulsive electronic states of the SF6 molecule, the excitation channels for SF{/k +} fragments and F2 molecules play a significant role, which leads to higher values of the observed fragment appearance energy as compared to theoretical values. The dependence of the energy corresponding to the formation of SF{/k +} c fragments on the number k of fluorine atoms is considered.

  11. Electron Impact Ionization and Dissociative Ionization of C2H2

    NASA Technical Reports Server (NTRS)

    Srivastava, S. K.

    1995-01-01

    By utilizing a crossed electron beam collision geometry, a combination of time-of-flight (TOF) and quadrupole mass spectrometers, and the relative flow technique1 normalized values of cross sections and appearance energies (AP) were obtained for the formation of singly and multiply ionized species resulting from the ionization and dissociation of C2H2. Details ont he apparatus and technique have been published previously.2,3.

  12. Investigation of Ionization and Dissociation Processes Produced by Electron Impact on Molecules.

    NASA Astrophysics Data System (ADS)

    Ma, Ce.

    1990-01-01

    Absolute electron impact partial ionization cross sections for Ar and CF_4 were measured by use of a newly built pulsed electron beam time-of-flight apparatus for incident electron energies from thresholds to 500 eV. The apparatus employed consisted of a low energy electron gun, 40 mm diameter ion extraction gold screens, time-of-flight drift tubes, micro-channel plate detectors and fast time to digital electronics. A pulsed electron beam was obtained by pulsing the control grid of the electron gun. Both beam - beam experiments and beam - constant gas target pressure experiments were carried out to determine the absolute partial ionization cross sections for Ar ^{+}, Ar^{2+ }, Ar^{3+} from an argon gas target, and for CF_sp {3}{+}, CF_sp {2}{+}, CF_sp {3}{2+}, CF^ {+}, CF_sp{2} {2+}, F^{+}, C^{+} from a CF _4 gas target. By charge weighted summing of the partial ionization cross sections, the total ionization cross sections of Ar and CF_4 were obtained. The total neutral dissociation cross section for CF_4 was inferred from the total ionization cross section and the total dissociation cross section. Also, a new method for determining absolute total electron scattering cross sections with corrections for forward scattering was developed. The electron beam current was measured as function of gas target pressure and the scattering path length. The total electron scattering cross section obtained from the new model is as much as 6% larger than the cross section derived from the traditional Beer's law for Ar at an incident electron energy of 300 eV. This method is capable of yielding reliable total cross section up to 10 keV. Finally, a study of the secondary electron emission as a function of ejection angle and ejection energy for CO, the doubly differential cross section (DDCS), is presented.

  13. Electron-impact dissociative double ionization of N2 and CO: Dependence of transition probability on impact energy

    NASA Astrophysics Data System (ADS)

    Pandey, A.; Kumar, P.; Banerjee, S. B.; Subramanian, K. P.; Bapat, B.

    2016-04-01

    We present an experimental and computational analysis of dissociative double ionization of N2 and CO molecules under electron impact. Experiments are performed at three energies, viz. 1, 3, and 5 keV, in order to observe the effect of impact energy on the dissociative ionization kinematics. We compare the kinetic energy release (KER) distributions of the charge symmetric dissociation channels of N22 + and CO2 + at these impact energies. An approximately linear trend between the transition energy and the expected KER values is inferred on the basis of the calculated potential energy curves of the dications. Experimentally, the normalized differential KER cross sections for these channels show an increasing trend in the low KER range and a decreasing trend in the high KER range as the electron-impact energy is increased. This observation indicates that the transition probability for excitation to different molecular ion states is not only a function of energy difference between the ground and excited states, but also a complicated function of the impact energy. In addition, nature of the observed trend in the differential KER cross sections differs significantly from their differential transition probability, which are calculated using inelastic collision model for fast-electron-impact case.

  14. Dissociative simple ionization of two active electron diatomic systems by fast electron impact

    NASA Astrophysics Data System (ADS)

    Lahmidi, N.; Joulakian, B.

    2005-01-01

    The dissociative (e, 2e) ionization of diatomic hydrogen and lithium by fast electrons is studied theoretically as a vertical transition from the lowest vibrational and rotational level of the fundamental electronic state 1Σ+g of H2 (and Li2) to the first dissociative 2Σu state of H2+ (and Li2+). After verification of the perturbative procedure in the non-dissociative case, for which experimental and theoretical results exist, the variation of the multiply differential cross section of the dissociative ionization is studied in a variety of situations to show the particularities of this process and motivate actually realizable complete experiments, which can detect the scattered and ejected electrons in coincidence with the bare detached nucleus. Our results show that the dynamically well understood behaviour in the case of simple (e, 2e) ionization breaks down in the dissociative case, because of the increasing influence of the electron-electron correlation of the two target electrons.

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

    NASA Technical Reports Server (NTRS)

    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.

  16. Dissociative-ionization cross sections for 12-keV-electron impact on CO{sub 2}

    SciTech Connect

    Bhatt, Pragya; Singh, Raj; Yadav, Namita; Shanker, R.

    2011-10-15

    The dissociative ionization of a CO{sub 2} molecule is studied at an electron energy of 12 keV using the multiple ion coincidence imaging technique. The absolute partial ionization cross sections and the precursor-specific absolute partial ionization cross sections of resulting fragment ions are obtained and reported. It is found that {approx}75% of single ionization, 22% of double ionization, and {approx}2% of triple ionization of the parent molecule contribute to the total fragment ion yield; quadruple ionization of CO{sub 2} is found to make a negligibly small contribution. Furthermore, the absolute partial ionization cross sections for ion-pair and ion-triple formation are measured for nine dissociative ionization channels of up to a quadruply ionized CO{sub 2} molecule. In addition, the branching ratios for single-ion, ion-pair, and ion-triple formation are also determined.

  17. Dissociation mechanisms of the Ar trimer induced by a third atom in high-energy electron-impact ionization

    NASA Astrophysics Data System (ADS)

    Yan, S.; Zhang, P.; Ma, X.; Xu, S.; Tian, S. X.; Li, B.; Zhu, X. L.; Feng, W. T.; Zhao, D. M.

    2014-06-01

    We experimentally studied the dissociation dynamics of a highly charged Ar3 cluster initiated by a high-energy electron. The dissociation patterns of the correlated ions from a two-body and a three-body Coulombic explosion (CE) of (Ar3)2+ suggest that predissociation alters the evolution of radiative charge transfer. The three-body CE in (Ar3)4+ and (Ar3)5+ is driven, after double ionization of one constituent Ar atom, by single ionization with a simultaneous interatomic Coulombic decay process.

  18. Modeling the electron-impact dissociation of methane

    NASA Astrophysics Data System (ADS)

    Ziółkowski, Marcin; Vikár, Anna; Mayes, Maricris Lodriguito; Bencsura, Ákos; Lendvay, György; Schatz, George C.

    2012-12-01

    The product yield of the electron-impact dissociation of methane has been studied with a combination of three theoretical methods: R-matrix theory to determine the electronically inelastic collisional excitation cross sections, high-level electronic structure methods to determine excited states energies and derivative couplings, and trajectory surface hopping (TSH) calculations to determine branching in the dissociation of the methane excited states to give CH3, CH2, and CH. The calculations involve the lowest 24 excited-state potential surfaces of methane, up to the ionization energy. According to the R-matrix calculations, electron impact preferentially produces triplet excited states, especially for electron kinetic energies close to the dissociation threshold. The potential surfaces of excited states are characterized by numerous avoided and real crossings such that the TSH calculations show rapid cascading down to the lowest excited singlet or triplet states, and then slower the dissociation of these lowest states. Product branching for electron-impact dissociation was therefore estimated by combining the electron-impact excitation cross sections with TSH product branching ratios that were obtained from the lowest singlet and triplet states, with the singlet dissociation giving a comparable formation of CH2 and CH3 while triplet dissociation gives CH3 exclusively. The overall branching in electron-impact dissociation is dominated by CH3 over CH2. A small branching yield for CH is also predicted.

  19. Electron impact ionization of glycolaldehyde

    NASA Astrophysics Data System (ADS)

    Ptasinska, Sylwia; Denifl, Stephan; Scheier, Paul; Märk, Tilmann D.

    2005-05-01

    Positive ion formation upon electron impact ionization of the monomeric and dimeric form of glycolaldehyde is studied with high electron energy resolution. In the effusive neutral beam of evaporated monomeric glycolaldehyde some ions with a mass larger than the monomer indicate the presence of weakly bound neutral dimers. The yield of all ions that originate from the electron impact ionization of these neutral dimers exhibit a strong temperature dependence that can be interpreted as being due to the formation of dimers via three body collisions and thermal decomposition of the dimeric form back into monomers at higher temperatures. Ion efficiency curves are measured and analyzed for the 10 most abundant product cations of monomeric glycolaldehyde. The appearance energies of the parent ion signals of the monomer and dimer of glycolaldehyde (10.2 and 9.51 eV, respectively) are lower than the appearance energy of the parent cation of the more complex sugar deoxyribose that was recently determined to be 10.51 eV.

  20. Electron-Impact Ionization of Methane

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Dateo, Christopher E.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    We report a study of the total ionization of CH_4 by electron impact and its dissociative ionization from the ^2T_2 channel. The calculation of the total ionization cross section uses the improved Binary-Encounter-Dipole model (iBED).(W. A Huo, Phys. Rev. A (submitted for publication).) The dipole Born cross section in the model is expressed in terms of a three-term representation and the optical oscillator strengths are taken from Backx and Van der Wiel.(C. Backx and M. J. Van der Wiel, I Phys. B 18) 3020 (1975). The nuclear dynamics for the dissociation of the ^2T_2 channel is studied using the statistical model. A search of the potential energy surface of the ^2T_2 state of CH_4^+ shows two minima, of C_2v and C_3v symmetries, in agreement with earlier calculations. ((a) K. Takeshita, J. Chem. Phys. 86), 329 (1987). (b) R. F. Frey and E. R. Davidson, J. Chem. Phys. 88, 1775 (1988). The dissociation of the CH_4^+ to CH_3^+ + H goes through a saddle point. Comparison with recent experimental data will be presented and the role of Jahn-Teller effect discussed.

  1. Ionization of glycerin molecule by electron impact

    NASA Astrophysics Data System (ADS)

    Zavilopulo, A. N.; Shpenik, O. B.; Markush, P. P.; Kontrosh, E. E.

    2015-07-01

    The methods and results of studying the yield of positive ions produced due to direct and dissociative electron impact ionization of the glycerin molecule are described. The experiment is carried out using two independent setups, namely, a setup with a monopole mass spectrometer employing the method of crossing electron and molecular beams and a setup with a hypocycloidal electron spectrometer with the gas-filled cell. The mass spectra of the glycerin molecule are studied in the range of mass numbers of 10-95 amu at various temperatures. The energy dependences of the effective cross sections of the glycerin molecular ions produced by a monoenergetic electron beam are obtained and analyzed; using these dependences, the appearance energies of fragment ions are determined. The dynamics of the glycerin molecule fragment ions formation is investigated in the temperature range of 300-340 K.

  2. Electron-Impact Ionization Cross Section Database

    National Institute of Standards and Technology Data Gateway

    SRD 107 Electron-Impact Ionization Cross Section Database (Web, free access)   This is a database primarily of total ionization cross sections of molecules by electron impact. The database also includes cross sections for a small number of atoms and energy distributions of ejected electrons for H, He, and H2. The cross sections were calculated using the Binary-Encounter-Bethe (BEB) model, which combines the Mott cross section with the high-incident energy behavior of the Bethe cross section. Selected experimental data are included.

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

    SciTech Connect

    Alton, G.D.; Williams, C.

    1995-12-31

    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.

  4. Ionization of the glycerin molecule by the electron impact

    NASA Astrophysics Data System (ADS)

    Zavilopulo, A. N.; Shpenik, O. B.; Markush, P. P.; Kontrosh, E. E.

    2014-10-01

    The paper describes experimental method for and presents the results of studying positive ion yields produced due to direct and dissociative electron-impact ionization of the glycerin molecule. The mass spectra of the glycerin molecule are studied in the range of mass numbers of 10-95 amu at different temperatures. The energy dependences of the ionization efficiency cross sections of the glycerin molecule ions produced by a monoenergetic electron beam are analyzed; using these dependences, the appearance energies of fragment ions are determined. The dynamics of fragment ion formation is investigated in the temperature range of 300-340 K.

  5. Electron-impact double ionization of magnesium

    SciTech Connect

    Ford, M.J.; El-Marji, B.; Doering, J.P.; Moore, J.H.; Coplan, M.A.; Cooper, J.W.

    1998-01-01

    Electron-impact double-ionization cross sections differential in the angles of the two ejected electrons have been measured at impact energies of 422 and 1052 eV. The energies of the ejected electrons were fixed at 100 eV each. The cross sections are very different at the two incident energies. At 1052 eV the ejected electrons are preferentially found in the forward direction with respect to the incident beam. At 422 eV they are found in the forward and backward directions with approximately equal probability. The 422-eV cross sections are largest when the incident-electron and ejected-electron momentum vectors lie in a common plane. The observations are discussed in the context of several models for double ionization. {copyright} {ital 1998} {ital The American Physical Society}

  6. Fragmentation of the POPOP molecule by electron-impact ionization

    NASA Astrophysics Data System (ADS)

    Romanova, L. G.; Zavilopulo, A. N.; Shpenik, O. B.; Kukhto, A. V.; Agafonova, A. S.

    2008-07-01

    Single and dissociative ionizations of the POPOP molecule by electron impact in the gas phase are studied using mass spectroscopy. Fragmentation pathways of the molecule are proposed taking into account the common system of conjugated π-electrons and heteroatoms in the POPOP molecule. The appearance thresholds for certain fragments of the molecule are determined based on experimentally measured ionization cross sections as functions of the ionizing electron energy. An ion with m/z = 144 [C9H6ON]+ that is complementary to a fragment with m/z = 220 [C13H10ON]+ (present in the NIST mass spectrum database) is found for the first time in the mass spectrum of POPOP. Its appearance threshold is determined (Eap = 9.48 eV).

  7. VUV study of electron impact dissociative excitation of thymine

    NASA Astrophysics Data System (ADS)

    Tiessen, C. J.; Trocchi, J. A.; Hein, J. D.; Dech, J.; Kedzierski, W.; McConkey, J. W.

    2016-06-01

    Dissociative excitation of thymine following electron impact was studied in the energy range up to 430 eV. Emissions in the vacuum ultra-violet spectral region below 150 nm were studied and found to be dominated by the hydrogen Lyman series. Emission cross section data reveal that Lyman-α excitation displays a broad maximum at an electron impact energy of 160 eV. The probability of extracting other excited atoms from the parent molecule is found to be insignificant. Possible excitation and dissociation mechanisms in the parent molecule are discussed.

  8. Electron-impact ionization of W27 +

    NASA Astrophysics Data System (ADS)

    Pindzola, M. S.; Loch, S. D.

    2016-06-01

    Electron-impact ionization cross sections for W27 + are calculated using a semirelativistic configuration-average distorted-wave (CADW) method. Calculations for direct ionization, excitation autoionization, and branching ratios are compared with recent calculations by Jonauskas et al. [Phys. Rev. A 91, 012715 (2015), 10.1103/PhysRevA.91.012715], who used fully relativistic subconfiguration-average distorted-wave (SCADW) and level-to-level distorted-wave (LLDW) methods. Reasonable agreement is found between the CADW and the recent LLDW calculations for direct ionization of the 4 l (l =0 -1 ,3 ) subshells, but not the 4 d subshell, and between the CADW and recent SCADW-LLDW calculations for excitation autoionization of the 4 l (l =0 -2 ) subshells. Reasonable agreement is also found between the CADW and the recent SCADW calculations, including branching ratios, but both differ from the recent LLDW calculations. Additional CADW calculations are made for excitation autoionization, including branching ratios involving the important 3 l (l =1 -2 ) subshells, not examined by Jonauskas et al. [Phys. Rev. A 91, 012715 (2015), 10.1103/PhysRevA.91.012715].

  9. Single ionization of helium by electron impact

    SciTech Connect

    Bray, I.; Fursa, D. V.; Kadyrov, A. S.; Stelbovics, A. T.

    2010-06-15

    We suggest that the problem of single ionization of helium by electron impact, leaving the ion in the ground state, has been solved theoretically for the full range of kinematics and collision geometries of practical interest. Following the emphasis on the study of out-of-plane geometries where the cross sections are very small [Schulz et al., Nature 422, 48 (2003)], we find that the convergent close-coupling calculations, in either a frozen- or a multicore treatment of the target, are in excellent agreement with the available measurements. Curiously, some systematic discrepancies are identified for some in-plane cases where the cross sections are an order of magnitude larger. Further measurements are required to resolve these discrepancies. If subsequent measurements confirm the present calculations, then we would have a strong case that the problem has been solved.

  10. Parametrization of electron impact ionization cross sections for CO, CO2, NH3 and SO2

    NASA Technical Reports Server (NTRS)

    Srivastava, Santosh K.; Nguyen, Hung P.

    1987-01-01

    The electron impact ionization and dissociative ionization cross section data of CO, CO2, CH4, NH3, and SO2, measured in the laboratory, were parameterized utilizing an empirical formula based on the Born approximation. For this purpose an chi squared minimization technique was employed which provided an excellent fit to the experimental data.

  11. Carbon monoxide dissociative attachment and resonant dissociation by electron-impact

    NASA Astrophysics Data System (ADS)

    Laporta, V.; Tennyson, J.; Celiberto, R.

    2016-02-01

    Low-energy dissociative electron attachment and resonant electron impact dissociation of CO molecule are considered. Ro-vibrationally resolved cross sections and rate coefficients for both the processes are calculated using an ab-initio model based on the low-lying \\text{X}{{}2}\\Pi resonance of CO-. Final results show that the cross sections increases very rapidly as a function of the ro-vibrational level; these cross sections should be useful for understanding kinetic dissociation of CO in strongly non-equilibrium plasmas.

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

    SciTech Connect

    Laporta, V.; Celiberto, R.; Tennyson, J.

    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.

  13. Electron impact multiple ionization cross sections of heavy ions

    NASA Astrophysics Data System (ADS)

    Zeng, Jiaolong; Liu, Pengfei; Dai, Jiayu; Yuan, Jianmin

    2014-05-01

    Cross sections of electron impact ionization are important in modeling both astrophysical and laboratory plasmas. For heavy ions, accurate determination of this microscopic physical quantity is difficult due to the complex atomic structure. At high incident electron energy, inner-shell excitation and ionization processes can occur, which will result in complicated decay including Auger and radiative decay processes. For deep inner-shell excitation and ionization, cascaded Auger processes are very likely. Under conditions of collisional ionization equilibrium, the balance of electron-ion recombination and electron impact single ionization determines the charge state distribution (CSD). Accurate CSD, which in turn determined by accurate cross sections, is very important in a wide regime of spectroscopic diagnostics to infer the physical conditions of plasmas such as the electron temperature, electron density, and elemental abundance. As an illustrative example, the cross sections from the ground configuration of Sn13+ in forming Sn13+, -Sn16+ are reported in detail. The contributions from the electron impact excitation, electron impact ionization and resonant excitation processes are included.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  16. Electron-impact ionization of hydrogenlike ions in QED theory

    SciTech Connect

    Sun, H.-L.; Chang, J.-C.; Hsiao, J.-T.; Lin, S.-F.; Huang, K.-N.

    2010-04-15

    Relativistic cross sections for electron-impact ionization including quantum electrodynamic effects are studied for hydrogenlike ions in the two-potential formalism. Results are compared with other theoretical calculations and experimental data. Effects of the transverse-photon interaction as well as vacuum polarization potential between charges are analyzed. Systematic behaviors along the H-isoelectronic sequence are summarized.

  17. Electron-impact ionization of Se2+ and Se3+

    NASA Astrophysics Data System (ADS)

    Pindzola, M. S.; Loch, S. D.

    2016-06-01

    Electron-impact ionization cross sections for Se2+ and Se3+ are calculated using a semi-relativistic configuration-average distorted-wave (CADW) method. Good agreement between the CADW calculations and recent experimental measurements are found for the single ionization of Se2+ from threshold to 500 eV and for the double ionization of Se2+ from threshold to 225 eV. Good agreement between the CADW calculations and recent experimental measurements are also found for the single ionization of Se3+ from threshold to 200 eV and for the double ionization of Se3+ near the peak of the cross section at 350 eV. Disagreements at other incident electron energies may be due to the complexity of the ionization pathways for low charged Se atomic ions, the various theoretical approximations, and the difficulty in measuring relatively small double ionization events.

  18. Fast Nitrogen Atoms from Dissociative Excitation of N2 by Electron Impact

    NASA Technical Reports Server (NTRS)

    Ajello, Joseph M.; Ciocca, Marco

    1996-01-01

    The Doppler profiles of one of the fine structure lines of the N I (1200 A) g (sup 4)S(sup 0)-(sup 4)P multiplet and of the N II (1085 A) g (sup 3)p(sup O)-(sup 3)D multiplet have been measured. Excitation of the multiplets is produced by electron impact dissociative excitation of N2. The experimental line profiles are evaluated by fast Fourier transform (FFT) techniques and analysis of the profiles yields the kinetic energy distribution of fragments. The full width at half maximum (FWHM) of N I (1200 A) increases from 27+/-6 mA at 30 eV to 37+/-4 mA at 100 eV as the emission cross section of the dissociative ionization excitation process becomes more important relative to the dissociative excitation process. The FWHM of the N II (1085 A) line is 36+/-4 mA at 100 eV. For each multiplet the kinetic energy distribution function of each of the two fragment N atoms (ions) is much broader than thermal with a mean energy above 1.0 eV. The dissociation process with the largest cross section is predissociation and predominantly produces N atoms with kinetic energy distributions having mean energies above 0.5 eV. Dissociative processes can lead to a substantial escape flux of N I atoms from the satellites, Titan and Triton of the outer planets.

  19. Electron-Impact Total Ionization Cross Sections of Hydrocarbon Ions

    PubMed Central

    Irikura, Karl K.; Kim, Yong-Ki; Ali, M. A.

    2002-01-01

    The Binary-Encounter-Bethe (BEB) model for electron-impact total ionization cross sections has been applied to CH2+, CH3+, CH4+, C2H2+, C2H4+, C2H6+ and H3O+. The cross sections for the hydrocarbon ions are needed for modeling cool plasmas in fusion devices. No experimental data are available for direct comparison. Molecular constants to generate total ionization cross sections at arbitrary incident electron energies using the BEB formula are presented. A recent experimental result on the ionization of H3O+ is found to be almost 1/20 of the present theory at the cross section peak.

  20. Influence of renormalization shielding on the electron-impact ionization process in dense partially ionized plasmas

    SciTech Connect

    Song, Mi-Young; Yoon, Jung-Sik; Jung, Young-Dae

    2015-04-15

    The renormalization shielding effects on the electron-impact ionization of hydrogen atom are investigated in dense partially ionized plasmas. The effective projectile-target interaction Hamiltonian and the semiclassical trajectory method are employed to obtain the transition amplitude as well as the ionization probability as functions of the impact parameter, the collision energy, and the renormalization parameter. It is found that the renormalization shielding effect suppresses the transition amplitude for the electron-impact ionization process in dense partially ionized plasmas. It is also found that the renormalization effect suppresses the differential ionization cross section in the peak impact parameter region. In addition, it is found that the influence of renormalization shielding on the ionization cross section decreases with an increase of the relative collision energy. The variations of the renormalization shielding effects on the electron-impact ionization cross section are also discussed.

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

    SciTech Connect

    Gupta, Dhanoj; Antony, Bobby

    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.

  2. Electron-Impact Ionization Measurements Important for Solar Physics

    NASA Astrophysics Data System (ADS)

    Bannister, M. E.

    2004-05-01

    Electron impact ionization (EII) is the dominant ionization mechanism in the solar chromosphere, transition region, and corona. Analyzing spectra from this region of the sun requires accurate ionization balance calculations for plasmas in collisional ionization equilibrium as well as plasmas under conditions of non-equilibrium ionization. Here we report on a series of laboratory measurements of EII that are now underway at the ORNL Multicharged Ion Research Facility for selected ions in the heliumlike, berylliumlike, and oxygenlike isoelectronic sequences. We have found significant errors and uncertainties in the EII data for these isoelectronic sequences, primarily due to uncertainty in the fraction of metastable ions encountered in prior measurements. By determining the metastable ion fractions independent of the ionization experiments, our measurements will provide new EII data for both ground-state and metastable ions with uncertainties of 15% or less. This material is based upon work supported by NASA under Award No. NNH04AA151 issued through the Sun-Earth Connection Division's Solar & Heliospheric Physics Supporting Research and Technology Program and by the U.S. Department of Energy under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC.

  3. Electron-impact ionization of helium with large energy transfer

    SciTech Connect

    Bray, I.; Fursa, D. V.; Stelbovics, A. T.

    2006-09-15

    We consider the recently measured case of 730 eV electron-impact ionization of the ground state of helium with 205 and 500 eV coplanar outgoing electrons by Catoire et al. [J. Phys. B 39, 2827 (2006)]. These measurements, which are on a relative scale, show some unexpected structure and variation from the second-order distorted-wave Born approximation R-matrix and Brauner-Briggs-Klar theories. Using the convergent close-coupling method we provide an improved agreement with experiment, but some discrepancies still remain.

  4. Electron-impact-ionization cross section for the hydrogen atom

    NASA Astrophysics Data System (ADS)

    Hu, W.; Fang, D.; Wang, Y.; Yang, F.

    1994-02-01

    A distorted-wave Born exchange approximation was used to calculate the cross section for electron-impact ionization of the hydrogen atoms. Both the integral and energy-differential cross section were calculated. The results were compared with the latest experimental data and other theoretical calculations. Comparison shows that the calculations agree with differential cross-section measurements in general. For integral cross sections the calculation shows a better agreement with an earlier measurement [M.B. Shah, D. S. Elliott, and H. B. Gilbody, J. Phys. B 20, 3501 (1987)] in which the cross sections are normalized to the first Born approximation.

  5. Electron Impact Ionization of C_2F_6

    NASA Astrophysics Data System (ADS)

    Iga, Ione; Pereira Sanches, Ivana; Srivastava, Santosh Kumar

    2001-10-01

    Besides CF_4, perfluoroethane, C_2F_6, is also one of the fluorocarbon compounds most frequently used in plasma processing applications. Consequently, the knowledge of the ionization properties of C_2F6 is clearly of interest in order to model the plasma-chemical reactions. Nevertheless, only few partial ionization-cross-section measurements [1,2] for this molecule were reported in the literature. Also, the energy range covered in these studies was very limited (below 120 eV). Recently, we have studied these properties. More specifically, partial ionization cross sections (PICS) for the fragments: C^+, F^+, CF^+, CF_2^+, CF_3^+ and C_2F_5^+, produced by electron impact on C_2F_6, were measured in a single-collision condition from near ionization threshold to 1000 eV. In addition, total ionization cross sections (TICS) are also obtained by summing up the PICS's. The comparison of our measured PICS and derived TICS with available data [1-4] will be presented during the Conference. [1] H. U. Poll, J. Meischner, Contrib. Plasma Phys. 27 (1987) 359. [2] C. Q. Jiao, A Garscadden, P. D. Haaland, Chem. Phys. Lett. 310 (1999) 52. [3] H. Nishimura, W. M. Huo, M. A Ali and Y -K. Kim, J. Chem. Phys. 110 (1999) 3811. [4] L. G. Christophorou and J. K. Olthoff, J. Phys. Chem. Ref. Data 27 (1998) 1 and references therein.

  6. Electron impact ionization of highly charged lithiumlike ions

    SciTech Connect

    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[sup 19+]) and Z=26 (iron, Fe[sup 23+]) and to Z=56 (barium, Ba[sup 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.

  7. Electron-impact ionization of Li2 and Li2+

    NASA Astrophysics Data System (ADS)

    Pindzola, M. S.; Robicheaux, F.; Ballance, C. P.; Colgan, J.

    2008-10-01

    Electron-impact ionization cross sections for Li2 and Li2+ are calculated using a configuration-average distorted-wave method. Bound orbitals for the molecule and its ions are calculated using a single-configuration self-consistent-field method based on a linear combination of Slater-type orbitals. The bound orbitals are transformed onto a two-dimensional lattice (r,θ) , which is variable in the radial coordinate and constant in the angular coordinate, from which Hartree with local exchange potentials are constructed. The single-particle Schrödinger equation is then solved for continuum distorted waves with S -matrix boundary conditions. Total ionization cross sections for Li2 at an equilibrium internuclear separation of R=5.0a.u. and for Li2+ at an equilibrium internuclear separation of R=5.9a.u. are presented.

  8. Electron-impact Ionization Of Li2 And Li+2

    SciTech Connect

    Colgan, James P

    2008-01-01

    Electron-impact ionization cross sections for Li{sub 2} and Li{sup +}{sub 2} are calculated using a configuration-average distorted-wave method. Bound orbitals for the molecule and its ions are calculated using a single configuration self-consistent field method based on a linear combination of Slater-type orbitals. The bound orbitals are transformed onto a two-dimensional lattice ({tau}, {theta}), which is variable in the radial coordinate and constant in the angular coordinate, from which Hartree with local exchange potentials are constructed. The single particle Schrodinger equation is then solved for continuum distorted-waves with S-matrix boundary conditions. Total ionization cross sections for Li{sub 2} at an equilibrium internuclear separation of R = 5.0 and for Li{sup +}{sub 2} at an equilibrium internuclear separation of R = 5.9 are presented.

  9. Low-energy electron-impact ionization of helium

    SciTech Connect

    Schow, E.; Hazlett, K.; Childers, J. G.; Medina, C.; Vitug, G.; Khakoo, M. A.; Bray, I.; Fursa, D. V.

    2005-12-15

    Normalized doubly differential cross sections for the electron-impact ionization of helium at low energies are presented. The data are taken at the incident electron energies of 26.3, 28.3, 30.3, 32.5, 34.3, 36.5, and 40.7 eV and for scattering angles of 10 deg. -130 deg. The measurements involve the use of the moveable target method developed at California State University Fullerton to accurately determine the continuum background in the energy-loss spectra. Normalization of experimental data is made on a relative scale to well-established experimental differential cross sections for excitation of the n=2 manifold of helium and then on an absolute scale to the well-established total ionization cross sections of Shah et al. [J. Phys. B 21, 2751 (1988)]. Comparisons are made with available experimental data and the results of the convergent close-coupling theory.

  10. Absolute electron-impact total ionization cross sections of chlorofluoromethanes

    NASA Astrophysics Data System (ADS)

    Martínez, Roberto; Sierra, Borja; Redondo, Carolina; Rayo, María N. Sánchez; Castaño, Fernando

    2004-12-01

    An experimental study is reported on the electron-impact total ionization cross sections (TICSs) of CCl4, CCl3F, CCl2F2, and CClF3 molecules. The kinetic energy of the colliding electrons was in the 10-85 eV range. TICSs were obtained as the sum of the partial ionization cross sections of all fragment ions, measured and identified in a linear double focusing time-of-flight mass spectrometer. The resulting TICS profiles—as a function of the electron-impact energy—have been compared both with those computed by ab initio and (semi)empirical methods and with the available experimental data. The computational methods used include the binary-encounter-Bethe (BEB) modified to include atoms with principal quantum numbers n⩾3, the Deutsch and Märk (DM) formalism, and the modified additivity rule (MAR). It is concluded that both modified BEB and DM methods fit the experimental TICS for (CF4), CClF3, CCl2F2, CCl3F, and CCl4 to a high accuracy, in contrast with the poor accord of the MAR method. A discussion on the factors influencing the discrepancies of the fittings is presented.

  11. Measurements of Electron-Impact Ionization Relevant for Astrophysics

    NASA Astrophysics Data System (ADS)

    Bannister, M. E.

    2005-05-01

    For many cosmic plasmas, such as are formed in supernova remnants, stellar coronae, the interstellar medium (ISM), the intracluster medium in clusters of galaxies, and elliptical galaxies, electron impact ionization (EII) is the dominant ionization mechanism. Spectroscopic data produced by an array of past, present, and future satellite spectroscopic observatories are being used to address many fundamental questions in astrophysics. Analyzing the collected spectra from electron-ionized plasmas, however, requires accurate ionization balance calculations for plasmas in collisional ionization equilibrium (CIE) as well as plasmas under conditions of non-equilibrium ionization (NEI). Therefore accurate EII data are needed for ions found in these astrophysical environments. Here we report on recent laboratory measurements of EII at the ORNL Multicharged Ion Research Facility for selected ions in the berylliumlike isoelectronic sequence. These results are compared with state-of-the-art non-perturbative calculations for these ions. This systematic investigation of EII will continue with measurements on heliumlike and oxygenlike ions. For these isoelectronic sequences there appear to be significant errors and uncertainties in the EII data, primarily due to uncertainty in the fraction of metastable ions encountered in prior measurements. By determining the metastable ion fractions independent of the ionization experiments, our measurements will provide new EII data with uncertainties of 15% or less. This material is based upon work supported by NASA under Award Nos. NNH04AA151 and NNH04AA72I and by the U.S. Department of Energy under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC.

  12. Electron-impact ionization measurements for use in astrophysics

    NASA Astrophysics Data System (ADS)

    Bannister, Mark E.

    2006-05-01

    Spectroscopic data produced by an array of past, present, and future satellite and space observatories are being used to address many fundamental questions in astrophysics. Analyzing the collected spectra from electron-ionized plasmas, however, requires accurate ionization balance calculations for plasmas in collisional ionization equilibrium (CIE) as well as plasmas under conditions of non-equilibrium ionization (NEI). Therefore accurate electron-impact ionization (EII) data are needed for ions found in many cosmic plasmas where EII is the dominant ionization mechanism, such as supernova remnants, stellar coronae, the interstellar medium (ISM), the intracluster medium in clusters of galaxies, and elliptical galaxies. Here we report on a program of laboratory measurements of EII for ions in the berylliumlike isoelectronic sequence at the ORNL Multicharged Ion Research Facility. These results are compared with state-of-the-art non-perturbative calculations. Our studies also focus on measurements of EII for heliumlike and oxygenlike ions. For these three isoelectronic sequences there appear to be significant errors and uncertainties in the EII data used in astrophysics, primarily due to uncertainty in the fraction of metastable ions encountered in prior measurements. By determining the metastable ion fractions independently of the ionization experiments, our measurements will provide new EII data with total uncertainties of 15% or less. This material is based upon work supported by NASA under Award Nos. NNH04AA151 and NNH04AA72I and by the U.S. Department of Energy under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC.

  13. Dissociative Ionization of Aromatic and Heterocyclic Molecules

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.

    2003-01-01

    Space radiation poses a major health hazard to humans in space flight. The high-energy charged particles in space radiation ranging from protons to high atomic number, high-energy (HZE) particles, and the secondary species they produce, attack DNA, cells, and tissues. Of the potential hazards, long-term health effects such as carcinogenesis are likely linked to the DNA lesions caused by secondary electrons in the 1 - 30 eV range. Dissociative ionization (DI) is one of the electron collision processes that can damage the DNA, either directly by causing a DNA lesion, or indirectly by producing radicals and cations that attack the DNA. To understand this process, we have developed a theoretical model for DI. Our model makes use of the fact that electron motion is much faster than nuclear motion and assumes DI proceeds through a two-step process. The first step is electron-impact ionization resulting in a particular state of the molecular ion in the geometry of the neutral molecule. In the second step the ion undergoes unimolecular dissociation. Thus the DI cross section sigma(sup DI)(sub a) for channel a is given by sigma(sup DI)(sub a) = sigma(sup I)(sub a) P(sub D) with sigma(sup I)(sub a) the ionization cross section of channel a and P(sub D) the dissociation probability. This model has been applied to study the DI of H2O, NH3, and CH4, with results in good agreement with experiment. The ionization cross section sigma(sup I)(sub a) was calculated using the improved binary encounter-dipole model and the unimolecular dissociation probability P(sub D) obtained by following the minimum energy path determined by the gradients and Hessians of the electronic energy with respect to the nuclear coordinates of the ion. This model is used to study the DI from the low-lying channels of benzene and pyridine to understand the different product formation in aromatic and heterocyclic molecules. DI study of the DNA base thymine is underway. Solvent effects will also be discussed.

  14. Observation of interatomic Coulombic decay and electron-transfer-mediated decay in high-energy electron-impact ionization of Ar2

    NASA Astrophysics Data System (ADS)

    Yan, S.; Zhang, P.; Ma, X.; Xu, S.; Li, B.; Zhu, X. L.; Feng, W. T.; Zhang, S. F.; Zhao, D. M.; Zhang, R. T.; Guo, D. L.; Liu, H. P.

    2013-10-01

    We measured the kinetic energy distributions of the fragment ions of doubly and quadruply ionized argon dimers using 3000 eV electron impact. For the dissociation of (Ar2)2+, the peak that indicates radiative charge transfer is observed, where the outer-shell ionization (dominant in highly charged ion collision) and the inner-shell ionization (preferential in x-ray experiments) have approximately equal contributions. For the dissociation of (Ar2)4+, the interatomic Coulombic decay and electron-transfer-mediated decay are first observed in the electron-impact process.

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

    SciTech Connect

    Llovet, Xavier; Powell, Cedric J.; Salvat, Francesc; Jablonski, Aleksander

    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.

  16. Semirelativistic model for ionization of atomic hydrogen by electron impact

    SciTech Connect

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

    2005-06-15

    We present a semirelativistic model for the description of the ionization process of atomic hydrogen by electron impact in the first Born approximation by using the Darwin wave function to describe the bound state of atomic hydrogen and the Sommerfeld-Maue wave function to describe the ejected electron. This model, accurate to first order in Z/c in the relativistic correction, shows that, even at low kinetic energies of the incident electron, spin effects are small but not negligible. These effects become noticeable with increasing incident electron energies. All analytical calculations are exact and our semirelativistic results are compared with the results obtained in the nonrelativistic Coulomb Born approximation both for the coplanar asymmetric and the binary coplanar geometries.

  17. Glow discharge electron impact ionization source for miniature mass spectrometers.

    PubMed

    Gao, Liang; Song, Qingyu; Noll, Robert J; Duncan, Jason; Cooks, R Graham; Ouyang, Zheng

    2007-05-01

    A glow discharge electron impact ionization (GDEI) source was developed for operation using air as the support gas. An alternative to the use of thermoemission from a resistively heated filament electron source for miniature mass spectrometers, the GDEI source is shown to have advantages of long lifetime under high-pressure operation and low power consumption. The GDEI source was characterized using our laboratory's handheld mass spectrometer, the Mini 10. The effects of the discharge voltage and pressure were investigated. Design considerations are illustrated with calculations. Performance is demonstrated in a set of experimental tests. The results show that the low power requirements, mechanical ruggedness, and quality of the data produced using the small glow discharge ion source make it well-suited for use with a portable handheld mass spectrometer. PMID:17441220

  18. Single electron impact ionization of the methane molecule

    NASA Astrophysics Data System (ADS)

    Bouamoud, Mammar; Sahlaoui, Mohammed; Benmansour, Nour El Houda; Atomic and Molecular Collisions Team

    2014-10-01

    Triply differential cross sections (TDCS) results of electron-impact ionization of the inner 2a1 molecular orbital of CH4 are presented in the framework of the Second Born Approximation and compared with the experimental data performed in coplanar asymmetric geometry. The cross sections are averaged on the random orientations of the molecular target for accurate comparison with experiments and are compared also with the theoretical calculations of the Three Coulomb wave (3CW) model. Our results are in good agreement with experiments and 3CW results in the binary peak. In contrast the Second Born Approximation yields a significant higher values compared to the 3CW results for the recoil peak and seems to describe suitably the recoil region where higher order effects can occur with the participation of the recoiling ion in the collision process.

  19. Dissociative excitation of molecular hydrogen by electron impact.

    NASA Technical Reports Server (NTRS)

    Misakian, M.; Zorn, J. C.

    1972-01-01

    A pulsed electron beam was employed in the experiment to excite a diffuse gas of hydrogen molecules. The energy resolution of the electron gun permitted careful measurements of the thresholds for the production of slow and fast H(2s) atoms. The experiment was conducted in a vacuum system that facilitated a systematic study of the angular distribution of the fragments in the dissociative excitation process. The results permit the identification of the several excited states that are involved in the production of the H(2s) fragments.

  20. Dissociative excitation of NO2 by electron impact

    NASA Astrophysics Data System (ADS)

    Young, J. A.; Malone, C. P.; Johnson, P. V.; Liu, X.; Ajello, J. M.; Kanik, I.

    2009-09-01

    Electron-impact-induced vacuum ultraviolet emissions are measured for NO2, a species important to discharge phenomena and ozone decomposition in the Earth's atmosphere. A calibrated spectrum for 100 eV incident electrons is presented, along with cross sections for strong emission features between 80 and 160 nm. The dominant N i (2p3 4S°-3s 4P) emission at 120.1 nm is compared with that of N2 and used to provide an absolute calibration for all measured cross sections. In addition, 10-300 eV excitation functions for the N i (120.1 nm) and O i (130.4 nm) emissions are presented and interpreted. Comparisons are made with similar measurements of related species, in particular N2O and NO. Of interest, it was found that, on average, the variation in the intensity of oxygen and nitrogen emissions could be reasonably explained by the difference in the number of constituent oxygen and nitrogen atoms in each target.

  1. Theory of dissociative tunneling ionization

    NASA Astrophysics Data System (ADS)

    Svensmark, Jens; Tolstikhin, Oleg I.; Madsen, Lars Bojer

    2016-05-01

    We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is found by using the Born-Oppenheimer (BO) approximation in conjunction with the reflection principle. These spectra are compared to exact non-BO ab initio spectra obtained through model calculations with a quantum mechanical treatment of both the electronic and nuclear degrees of freedom. In the regime where the BO approximation is applicable, imaging of the BO nuclear wave function is demonstrated to be possible through reverse use of the reflection principle, when accounting appropriately for the electronic ionization rate. A qualitative difference between the exact and BO wave functions in the asymptotic region of large electronic distances is shown. Additionally, the behavior of the wave function across the turning line is seen to be reminiscent of light refraction. For weak fields, where the BO approximation does not apply, the weak-field asymptotic theory describes the spectrum accurately.

  2. Electron-Impact Dissociation of Ozone Cations O3+

    SciTech Connect

    Deng, Shihu; Vane, C Randy; Bannister, Mark E; FogleJr, Michael R

    2010-01-01

    Absolute cross sections for electron-impact dissociation of O3+ ions yielding O+ and O2+ fragment ions have been measured using a crossed electron-ion beams method for energies from about 3 eV to 100 eV. While the O2+ channel dominates the dissociation cross section over the measured energy range, a strong enhancement is observed in the O+ channel at low energy.

  3. Electron impact ionization of 5- and 6-chlorouracil: appearance energies

    NASA Astrophysics Data System (ADS)

    Denifl, S.; Ptasinska, S.; Gstir, B.; Scheier, P.; Märk, T. D.

    2004-03-01

    Electron impact ionization of the gas phase modified DNA/RNA bases 5- and 6-ClU was studied using a crossed electron/neutral beams technique in combination with a quadrupole mass spectrometer. 5- and 6-ClU belong to the class of halouracils which are used in radiation therapy to increase the effect of ionizing radiation to tumours, when they are incorporated into cancer tissue. Besides determining the mass spectra for both molecules at the electron energy of 70 eV, the ionization efficiency curves for each parent ion and the most abundant fragment ions were measured near the threshold and the corresponding appearance energies (AEs) were derived using an iterative, non-linear least square fitting procedure using the Marquart-Levenberg algorithm based on the Wannier threshold law. The most abundant cations observed in mass spectra have a threshold value of AE ((C3H2ClNO)+/5-ClU)=11.12+/-0.03 eV and AE ((C3H2NO)+/6-ClU)=12.06+/-0.03 eV. The present AE value for the parent ion of 5-ClU AE((5-ClU)+/5-ClU)=9.38+/-0.05 eV is in fair agreement with previous calculations at the B3LYP level of theory. The AE((6-ClU)+/6-ClU)=9.71+/-0.05 eV is 0.33 eV higher than that for 5-ClU.

  4. Electron impact ionization and multiphoton ionization of doped superfluid helium droplets: A comparison

    NASA Astrophysics Data System (ADS)

    He, Yunteng; Zhang, Jie; Kong, Wei

    2016-02-01

    We compare characteristics of electron impact ionization (EI) and multiphoton ionization (MPI) of doped superfluid helium droplets using the same droplet source. Selected dopant ion fragments from the two ionization schemes demonstrate different dependence on the doping pressure, which could be attributed to the different ionization mechanisms. While EI directly ionizes helium atoms in a droplet therefore has higher yields for bigger droplets (within a limited size range), MPI is insensitive to the helium in a droplet and is only dependent on the number of dopant molecules. The optimal timing of the ionization pulse also varies with the doping pressure, implying a velocity slip among different sized droplets. Calculations of the doping statistics and ionization probabilities qualitatively agree with the experimental data. Our results offer a word of caution in interpreting the pressure and timing dependence of superfluid helium droplets, and we also devise a scheme in achieving a high degree of doping while limiting the contribution of dopant clusters.

  5. Electron impact ionization and multiphoton ionization of doped superfluid helium droplets: A comparison.

    PubMed

    He, Yunteng; Zhang, Jie; Kong, Wei

    2016-02-28

    We compare characteristics of electron impact ionization (EI) and multiphoton ionization (MPI) of doped superfluid helium droplets using the same droplet source. Selected dopant ion fragments from the two ionization schemes demonstrate different dependence on the doping pressure, which could be attributed to the different ionization mechanisms. While EI directly ionizes helium atoms in a droplet therefore has higher yields for bigger droplets (within a limited size range), MPI is insensitive to the helium in a droplet and is only dependent on the number of dopant molecules. The optimal timing of the ionization pulse also varies with the doping pressure, implying a velocity slip among different sized droplets. Calculations of the doping statistics and ionization probabilities qualitatively agree with the experimental data. Our results offer a word of caution in interpreting the pressure and timing dependence of superfluid helium droplets, and we also devise a scheme in achieving a high degree of doping while limiting the contribution of dopant clusters. PMID:26931697

  6. Electron impact ionization cross sections of beryllium-tungsten clusters*

    NASA Astrophysics Data System (ADS)

    Sukuba, Ivan; Kaiser, Alexander; Huber, Stefan E.; Urban, Jan; Probst, Michael

    2016-01-01

    We report calculated electron impact ionization cross sections (EICSs) of beryllium-tungsten clusters, BenW with n = 1,...,12, from the ionization threshold to 10 keV using the Deutsch-Märk (DM) and the binary-encounter-Bethe (BEB) formalisms. The positions of the maxima of DM and BEB cross sections are mostly close to each other. The DM cross sections are more sensitive with respect to the cluster size. For the clusters smaller than Be4W they yield smaller cross sections than BEB and vice versa larger cross sections than BEB for clusters larger than Be6W. The maximum cross section values for the singlet-spin groundstate clusters range from 7.0 × 10-16 cm2 at 28 eV (BeW) to 54.2 × 10-16 cm2 at 43 eV (Be12W) for the DM cross sections and from 13.5 × 10-16 cm2 at 43 eV (BeW) to 38.9 × 10-16 cm2 at 43 eV (Be12W) for the BEB cross sections. Differences of the EICSs in different isomers and between singlet and triplet states are also explored. Both the DM and BEB cross sections could be fitted perfectly to a simple expression used in modeling and simulation codes in the framework of nuclear fusion research. Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by Gerardo Delgado Barrio, Andrey Solov'Yov, Pablo Villarreal, Rita Prosmiti.Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2015-60583-7

  7. Dissociative excitation of the N(+)(5S) state by electron impact on N2 - Excitation function and quenching

    NASA Technical Reports Server (NTRS)

    Erdman, P. W.; Zipf, E. C.

    1986-01-01

    Metastable N(+)(5S) ions were produced in the laboratory by dissociative excitation of N2 with energetic electrons. The resulting radiative decay of the N(+)(5S) state was observed with sufficient resolution to completely resolve the doublet from the nearby N2 molecular radiation. The excitation function was measured from threshold to 500 eV. The cross section peaks at a high electron energy and also exhibits a high threshold energy both of which are typical of dissociative excitation-ionization processes. This finding complicates the explanation of electron impact on N2 as the mechanism for the source of the 2145 A 'auroral mystery feature' by further increasing the required peak cross section. It is suggested that the apparent N(+)(5S) quenching in auroras may be an artifact due to the softening of the electron energy spectrum in the auroral E region.

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

    SciTech Connect

    Sampson, D.H.

    1989-11-15

    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 {le} Z {le} 92; all transitions among the 2s{sub {1/2}}, 2p{sub {1/2}} and 2p{sub 3/2} levels and from them to all nlj levels with n=3,4 and 5 in the 85 Li-like ions with 8 {le} Z {le} 92; all transitions among the 3s{sub {1/2}}, 3p{sub 3/2}, 3d{sub 3/2} and 3d{sub 5/2} levels and from them to all nlj levels with n=4 and 5 in the 71 Na-like ions with 22 {le} Z {le} 92; and all transitions among 4s{sub {1/2}}, 4p{sub {1/2}}, 4p{sub 3/2}, 4d{sub 3/2}, 4d{sub 5/2}, 4f{sub 5/2} and 4f{sub 7/2} levels and from them to all nlj levels with n=5 in the 33 Cu-like ions with 60 {le} Z {le} 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.

  9. Electron-impact dissociation cross sections of vibrationally excited He_{2}^{+} molecular ion

    NASA Astrophysics Data System (ADS)

    Celiberto, R.; Baluja, K. L.; Janev, R. K.; Laporta, V.

    2016-01-01

    Electron-impact cross sections for the dissociation process of vibrationally excited He2+ molecular ion, as a function of the incident electron energy are calculated for the dissociative transition \\text{X}{{ }2}Σu+\\to \\text{A}{{ }2}Σg+ by using the R-matrix method in the adiabatic-nuclei approximation. The potential energy curves for the involved electronic states and transition dipole moment, also calculated with the R-matrix method, were found to be in good agreement with the results reported in literature. The vibrationally resolved dissociation cross sections of He2+(v) exhibit a resonant structure around 7 eV. The observed strong variation of the magnitude of this structure with the vibrational level is explained in terms of the overlap of initial and final (continuum) state wave functions in the Franck–Condon region.

  10. Fragmentation patterns of {alpha}-phenylcinnamic acid derivatives upon electron impact ionization; a computational approach

    SciTech Connect

    Palinko, I.; Tasi, G.; Toeroek, B.

    1995-04-01

    Secondary transformations such as fragmentation and rearrangement reacting are computed for {proportional_to}-phenylcinnamic acid derivations upon electron impact ionization. (AIP) {copyright}{ital 1995 American Institute of Physics}

  11. Electron impact ionization rates for interstellar H and He atoms near interplanetary shocks: Ulysses observations

    SciTech Connect

    Feldman, W.C.; Phillips, J.L.; Gosling, J.T.; Isenberg, P.A.

    1996-07-01

    Solar wind plasma data measured during the near-ecliptic phase of the Ulysses mission between October, 1990 and January, 1993 were studied to determine the relative importance of electron-impact ionization to the total ionization rates of interstellar hydrogen and helium atoms. During times of quiet flow conditions electron-impact ionization rates were found to be generally low, of the order of 1{percent} of the total ionization rates. However, just downstream of the strongest CME- and CIR-driven shock waves encountered by Ulysses, the electron impact-ionization rate at times was more than 10{percent} that of the charge-exchange rate for hydrogen and more than 100{percent} that of the photoionization rate for helium. {copyright} {ital 1996 American Institute of Physics.}

  12. Dissociative excitation of vacuum ultraviolet emission features by electron impact on molecular gases. 3: CO2

    NASA Technical Reports Server (NTRS)

    Mumma, M. J.; Borst, W. L.; Zipf, E. C.

    1972-01-01

    Vacuum ultraviolet multiplets of C I, C II, and O I were produced by electron impact on CO2. Absolute emission cross sections for these multiplets were measured from threshold to 350 eV. The electrostatically focused electron gun used is described in detail. The atomic multiplets which were produced by dissociative excitation of CO2 and the cross sections at 100 eV are presented. The dependence of the excitation functions on electron energy shows that these multiplets are produced by electric-dipole-allowed transitions in CO2.

  13. On the excitation of Lyman beta and Balmer alpha radiation by electron-impact dissociation of methane

    NASA Technical Reports Server (NTRS)

    Mclaughlin, R. W.; Zipf, E. C.

    1978-01-01

    The cross sections for the excitation of Ly-beta and H-alpha when methane is dissociated by electron impact have values of 17.1 by 10 to the -19th power sq cm and 26.0 by 10 to the -19th power sq cm, respectively, at an electron impact energy of 100 eV. These results are in disagreement with the implications of recent polarization measurements of H-alpha radiation that suggest negligible H(3p) excitation in the dissociation of CH4 by electron impact.

  14. Electron-impact multiple ionization of Ne, Ar, Kr and Xe

    NASA Astrophysics Data System (ADS)

    Montanari, C. C.; Miraglia, J. E.

    2014-05-01

    This work describes the multiple ionization cross sections of rare gases by electron-impact. We pay special attention to the high energy region (0.1-10 keV) where the direct ionization is a minor contribution and the post-collisional electron emission dominates the final target charge state. We report here electron-impact single to sextuple ionization cross sections and total ionization cross sections including direct and post-collisional processes, even in the total values. We use the continuum distorted wave and the first Born approximations adapted to describe light-particle impact, i.e. energy, mass and trajectory corrections are incorporated, the latter by considering the electron-target potential and by using the Abel transformation. Auger-type post-collisional contributions are included in the multinomial expansion through experimental branching ratios after single ionization events. Tabulations of these experimental branching ratios for all the orbitals of the four targets are included. Present results are compared with the large amount of electron-impact experimental data available. We have obtained a good description of the multiple-ionization measurements at high energies, where the post-collisional ionization dominates. At intermediate energies, our theoretical results show the correct tendency, with the electron-impact ionization cross sections being far below the proton-impact ones.

  15. Relativistic effects on giant resonances in electron-impact double ionization

    SciTech Connect

    Pindzola, M.S.

    1987-06-01

    The electron-impact double-ionization cross section for Fr/sup +/ is calculated in the distorted-wave Born approximation. A giant resonance in the 5d subshell ionization-autoionization contribution to the cross section is found to be quite sensitive to changes in the double-well potential caused by relativistic effects on bound-state wave functions.

  16. Electron impact ionization of Io's sodium emission cloud

    NASA Technical Reports Server (NTRS)

    Carlson, R. W.; Matson, D. L.; Johnson, T. V.

    1975-01-01

    The geometry of the sodium cloud associated with Io (Jupiter I) indicates that the lifetime of the neutral sodium atoms is an order of magnitude less than the photoionization lifetime. We suggest that ionization by thermal plasma electrons in the Jovian magnetosphere is the dominant Na loss process. Using plasma densities deduced from Pioneer 10 measurements, the lifetime and density distributions are calculated for Na and other species which may be present in the cloud around Io. Electron ionization of Na is found to be an order of magnitude faster than photoionization, in agreement with the lifetime deduced from Na cloud observations.

  17. Observation of two-center interference effects for electron impact ionization of N2

    NASA Astrophysics Data System (ADS)

    Chaluvadi, Hari; Nur Ozer, Zehra; Dogan, Mevlut; Ning, Chuangang; Colgan, James; Madison, Don

    2015-08-01

    In 1966, Cohen and Fano (1966 Phys. Rev. 150 30) suggested that one should be able to observe the equivalent of Young’s double slit interference if the double slits were replaced by a diatomic molecule. This suggestion inspired many experimental and theoretical studies searching for double slit interference effects both for photon and particle ionization of diatomic molecules. These effects turned out to be so small for particle ionization that this work proceeded slowly and evidence for interference effects were only found by looking at cross section ratios. Most of the early particle work concentrated on double differential cross sections for heavy particle scattering and the first evidence for two-center interference for electron-impact triple differential cross section (TDCS) did not appear until 2006 for ionization of H2. Subsequent work has now firmly established that two-center interference effects can be seen in the TDCS for electron-impact ionization of H2. However, in spite of several experimental and theoretical studies, similar effects have not been found for electron-impact ionization of N2. Here we report the first evidence for two-center interference for electron-impact ionization of N2.

  18. Electron impact ionization rates for interstellar neutral H and He atoms near interplanetary shocks: Ulysses observations

    NASA Technical Reports Server (NTRS)

    Feldman, W. C.; Phillips, J. L.; Gosling, J. T.; Isenberg, P. A.

    1995-01-01

    During average solar wind flow conditions at 1 AU, ionization rates of interstellar neutrals that penetrate into the inner heliosphere are dominated by charge exchange with solar wind protons for H atoms, and by photoionization for He atoms. During occurrences of strong, coronal mass ejection (CME)-driven interplanetary shock waves near 1 AU, electron impact ionization can make substantial, if not dominating, contributions to interstellar neutral ionization rates in the regions downstream of the shocks. However, electron impact ionization is expected to be relatively less important with increasing heliocentric distance because of the decrease in electron temperature. Ulysses encountered many CME-driven shocks during its journey to and beyond Jupiter, and in addition, encountered a number of strong corotating interaction region (CIR) shocks. These shocks generally occur only beyond approximately 2 AU. Many of the CIR shocks were very strong rivalling the Earth's bow shock in electron heating. We have compared electron impact ionization rates calculated from electron velocity distributions measured downstream from CIR shocks using the Ulysses SWOOPS experiment to charge-exchange rates calculated from measured proton number fluxes and the photoionization rate estimated from an assumed solar photon spectrum typical of solar maximum conditions. We find that, although normally the ratio of electron-impact ionization rates to charge-exchange (for H) and to photoionization (for He) rates amounts to only about one and a few tens of percent, respectively, downstream of some of the stronger CIR shocks they amount to more than 10% and greater than 100%, respectively.

  19. Electron Impact Ionization Cross Sections in Rb and Cs.

    NASA Astrophysics Data System (ADS)

    Reddish, T. J.; Lukomski, M.; Sutton, S.; Kedzierski, W.; McConkey, J. W.; Bartschat, K.; Bartlett, P. L.; Stelbovics, A. T.; Bray, I.

    2006-05-01

    We present a new atom trapping technique for determining absolute, total ionisation cross sections (TICS) out of an excited atom. The novel feature of this method is in utilizing Doppler cooling of neutral atoms to determine ionisation cross sections. This fluorescence-monitoring experiment, which is a variant of the `trap loss' technique, has enabled us to obtain the experimental electron impact ionisation cross sections out of the Cs 6^2P3/2 excited state between 7 - 400 eV. New CCC, R-Matrix with Pseudo-States (RMPS), and Born approximation single ionisation cross sections (SICS) are also presented for both the ground and excited states of Cs and Rb, and compared with the available experimental data. The comparison of the results reveals the importance of the autoionisation and multiple ionisation contributions to the TICS. The autoionisation contribution appears to be substantial for ionisation out of the Cs 6^2P and Rb 5^2P excited states; ˜ 3-4 larger than the direct ionisation contribution predicted by CCC at ˜ 30-50 eV. This surprising result shows the importance of multi-electron processes in determining the ionisation cross sections of heavy alkali atoms.

  20. Ionization yield in xenon due to electron impact

    NASA Astrophysics Data System (ADS)

    Dayashankar

    1982-04-01

    The ionization yield in xenon for complete energy degradation of electrons with initial energy up to 1 keV has been calculated by solving the generalized Fowler equation. The expression for the energy spectrum of secondary electrons from the O shell was obtained by using the empirical scaling functions to weight the Williams-Weizsäcker cross section for glancing collisions and the Mott cross section for knock-on collisions. The total ionization and excitation cross sections were taken from the recent evaluation reported by De Heer et al. Contributions from the inner-shell ionization and the Auger process were explicitly taken into account. The results are expressed in terms of the quantity W, the mean energy required to produce an ion pair. The W value is found to decrease with increasing incident energy, finally approaching a constant value of 23.1 eV for electrons with an energy above 200 eV. The results are generally in good agreement with the available experimental work.

  1. VUV fluorescence following electron-impact dissociative excitation of CS{sub 2}

    SciTech Connect

    Brotton, S. J.; McConkey, J. W.

    2011-01-15

    Electron-impact dissociation of CS{sub 2} has been studied by observation of the atomic spectral emission features in the range 115-170 nm. Absolute photoemission cross sections are presented over the complete wavelength range for an incident electron energy of 100 eV. As an example, the measured cross section of the strong C i emission at 165.7 nm, which is a prominent feature in many solar and other extraterrestrial spectra, is (1.45{+-}0.19)x10{sup -18} cm{sup 2}. Comparison with earlier cross-sectional measurements suggest that these were too high by a factor of more than three. Excitation functions of the dominant C i (156.1 nm) and S i (147.4 nm) emission lines have been measured for electron-impact energies from threshold to 360 eV. From appearance energy measurements in the near-threshold region, likely fragmentation channels are identified which involve both two-fragment breakup and total fragmentation of the parent CS{sub 2}.

  2. Model for the charge-transfer probability in helium nanodroplets following electron-impact ionization

    SciTech Connect

    Ellis, Andrew M.; Yang Shengfu

    2007-09-15

    A theoretical model has been developed to describe the probability of charge transfer from helium cations to dopant molecules inside helium nanodroplets following electron-impact ionization. The location of the initial charge site inside helium nanodroplets subject to electron impact has been investigated and is found to play an important role in understanding the ionization of dopants inside helium droplets. The model is consistent with a charge migration process in small helium droplets that is strongly directed by intermolecular forces originating from the dopant, whereas for large droplets (tens of thousands of helium atoms and larger) the charge migration increasingly takes on the character of a random walk. This suggests a clear droplet size limit for the use of electron-impact mass spectrometry for detecting molecules in helium droplets.

  3. Electron-impact ionization of interstellar hydrogen and helium at interplanetary shocks

    SciTech Connect

    Isenberg, P.A.; Feldman, W.C.

    1995-04-15

    The authors investigate the ionization of interstellar hydrogen and helium due to electron impact by shock-heated electrons. Taking the electron distributions measured at four interplanetary shocks at 1 AU, they show that the electrons in the downstream region of strong shocks can ionize interstellar atoms at rates matching or exceeding the nominal photoionization or charge-exchange rates. They suggest that this process may explain some puzzling observations of interstellar pickup ions made by the Ulysses spacecraft. 17 refs.

  4. Measurement of L-shell electron-impact ionization cross sections for highly charged uranium ions

    SciTech Connect

    Stoehlker, T.; Kraemer, A. |; Elliott, S.R.; Marrs, R.E.; Scofield, J.H.

    1997-10-01

    L-shell electron-impact ionization cross sections for highly charged uranium ions from fluorinelike U{sup 83+} through lithiumlike U{sup 89+} have been measured at 45-, 60-, and 75-keV electron energy. The cross sections were obtained from x-ray measurements of the equilibrium ionization balance in an electron beam ion trap. The measured cross sections agree with recent relativistic distorted wave calculations. {copyright} {ital 1997} {ital The American Physical Society}

  5. Measurement of electron-impact ionization cross sections for hydrogenlike high-Z ions

    SciTech Connect

    Marrs, R.E.; Elliott, S.R.; Scofield, J.H.

    1997-08-01

    Electron-impact ionization cross sections have been measured for the hydrogenlike ions of molybdenum, dysprosium, gold, and bismuth at selected electron energies between 1.3 and 3.9 times threshold. The cross sections were obtained from x-ray measurements of the equilibrium ionization balance in an electron beam ion trap. The measured cross sections agree with recent relativistic distorted-wave calculations that include both the Moeller interaction and exchange. {copyright} {ital 1997} {ital The American Physical Society}

  6. Simple ionization of atomic and diatomic lithium by electron impact

    NASA Astrophysics Data System (ADS)

    Joulakian, B.; Boudali, F.; Najjari, B.

    2002-01-01

    The e,2e reaction of atomic and diatomic lithium is studied. In the atomic case, the problem is treated as a four electron system for which the conservation of the total spin produces a variety of exchange terms whose importance in the determination of the transition matrix element of the ionization process is studied systematically in a very large domain of incidence energy (50 eV to 5 keV) by applying in the small and intermediate energy domain an asymptotically exact distorted wave procedure. In the diatomic case, a model potential is employed for the K shell electrons and the problem is treated as a vertical transition from the lowest vibrational and rotational level of the fundamental electronic state 1Σg of Li2 to the fundamental 2Σg state of Li2+. The comparison with experimental and recent theoretical results shows that the use of an all electron procedure improves the agreement with the experimental results.

  7. Electron Impact Ionization Cross Sections and Rate Coefficients for Single Carbon Freon Molecules

    NASA Astrophysics Data System (ADS)

    Pal, Satyendra; Kumar, Neeraj

    2015-09-01

    Single carbon Freon molecules or chlorofluorocarbons (CFCs) are important industrial material with wide-ranging applications as refrigerant, aerosol propellant and semiconductor etchant, etc. The large-scale industrial consumption is of particular environmental concern because of its potential for ozone destruction in the stratosphere. In the present work, we have extended and generalized the modified Jain-Khare (JK) semi-empirical formalism for the evaluation of the total ionization cross sections corresponding to the formation of the cations in the electron impact ionization of molecules to the electron impact ionization of single carbon freon molecules, viz. CFCl3, CF2Cl2 and CF3Cl. The integral partial and the total ionization cross sections as function of incident electron energy are evaluated in the energy range varying from ionization threshold to 1000 eV. In absence of available differential cross sections, the corresponding derived partial and total ionization cross sections revealed a reasonably good agreement with the experimental and theoretical data, wherever available. In addition to the differential and integral ionization cross sections, we have also calculated the ionization rate coefficients using the evaluated partial ionization cross sections and the Maxwell-Boltzmann distribution as a function of electron temperature/energy. The work is supported by DST, New Delhi, India.

  8. Electron-impact ionization of benzoic acid, nicotinic acid and their n-butyl esters

    NASA Astrophysics Data System (ADS)

    Opitz, Joachim

    2007-08-01

    Electron-impact ionization mass spectra, the decay of metastable ions, ionization and appearance energies and bond energies, as dissociation energies, are reported for the title compounds. An ionization energy of 9.47 eV was obtained for benzoic acid, 9.43 eV for benzoic acid n-butyl ester, 9.61 eV for nicotinic acid and 9.97 eV for nicotinic acid n-butyl ester. Molecular ions of both butyl esters show two common main fragmentation pathways: the first process is a McLafferty rearrangement, characterized by the transfer of one H-atom from the aliphatic ester chain, which leads to the ions of either the organic acid or 1-butene. From their appearance energies and known thermodynamic data, gas-phase formation enthalpies () of the parent n-butyl esters are calculated. Values of for benzoic acid n-butyl ester and for nicotinic acid n-butyl ester were obtained. The second process is characterized by the transfer of two H-atoms from the ester chain leading to a protonated form of the corresponding organic acids and C4H7 radicals. Good evidence is provided for the formation of methylallyl radicals. Appearance energies are used to calculate a proton affinity (PA) for benzoic acid. The obtained value of PA = (8.73 ± 0.3) eV, corresponding to a protonation of the carbonyl group, is in close corroboration with published data (PA = 8.51 eV). Activation energies for the intermediate H-transfers were found to be insignificant. This methodic gateway is applied to the system of nicotinic acid and its butyl ester. Adopting the formation of a methylallyl radical, the obtained proton affinity of nicotinic acid, PA = 8.58 eV, is very near to the published data of benzoic acid. An alternative fragmentation mechanism leading to a value of PA [approximate] 9.5 eV (typical for a protonation of the pyridine-nitrogen) is very unlikely. It is concluded that this transfer of two H-atoms from the ester chain is controlled by a charge switching between the carboxylic oxygen atoms which leads to

  9. Use of the Bethe equation for inner-shell ionization by electron impact

    NASA Astrophysics Data System (ADS)

    Powell, Cedric J.; Llovet, Xavier; Salvat, Francesc

    2016-05-01

    We analyzed calculated cross sections for K-, L-, and M-shell ionization by electron impact to determine the energy ranges over which these cross sections are consistent with the Bethe equation for inner-shell ionization. Our analysis was performed with K-shell ionization cross sections for 26 elements, with L-shell ionization cross sections for seven elements, L3-subshell ionization cross sections for Xe, and M-shell ionization cross sections for three elements. The validity (or otherwise) of the Bethe equation could be checked with Fano plots based on a linearized form of the Bethe equation. Our Fano plots, which display theoretical cross sections and available measured cross sections, reveal two linear regions as predicted by de Heer and Inokuti [in Electron Impact Ionization, edited by T. D. Märk and G. H. Dunn, (Springer-Verlag, Vienna, 1985), Chap. 7, pp. 232-276]. For each region, we made linear fits and determined values of the two element-specific Bethe parameters. We found systematic variations of these parameters with atomic number for both the low- and the high-energy linear regions of the Fano plots. We also determined the energy ranges over which the Bethe equation can be used.

  10. Electron Impact Ionization of SOx, NOx and H2 SO4 - The Aerosol Relevance

    NASA Astrophysics Data System (ADS)

    Vaishnav, B. G.; Patel, U. R.; Joshipura, K. N.; Pandya, S. H.

    2016-05-01

    This paper reports our theoretical studies on electron impact ionization of reactive molecules SOx, NOx (x = 1-3) and H2 SO4, at incident energies from threshold to 2000 eV. Motivation for this work derives from the relevance of these molecules in connection with atmospheric aerosols analysis through mass spectrometric studies and quantification of mass concentrations amongst the aerosol species. The ionization efficiency of a molecule is directly proportional to ionization cross section, which represents the efficiency on a per-molecule basis. Study of electron impact ionization cross sections of molecules, like H2 SO4, versus number of electrons in the molecule can lead to information about mass concentrations of aerosol species. We have employed in this work, the well-known spherical complex potential formalism (SCOP), which provides total elastic as well as inelastic cross sections, wherein the latter includes ionization cross sections. We have developed a method to extract ionization cross section from calculated inelastic cross section by introducing a ratio function, in a semi-empirical formalism known as CSP-ic method. For SOx and NOx targets single-centre scattering calculations are performed, while for H2 SO4, the additivity rule augmented with overlap or screening corrections, has been employed. The calculated cross sections are examined as functions of incident electron energy along with comparisons (theoretical or experimental) as available.

  11. Measurements of the electron-impact double-to-single ionization ratio using trapped lithium

    NASA Astrophysics Data System (ADS)

    Huang, M.-T.; Zhang, L.; Hasegawa, S.; Southworth, S. H.; Young, L.

    2002-07-01

    The Li2+ to Li+ production cross-section ratio of ground-state atomic Li by electron-impact ionization has been measured for electron energies ranging from 200 eV to 1500 eV. The measurements were done using a pulsed, ion imaging time-of-flight spectrometer with Li atoms confined in a magneto-optical trap. The ratios are more accurate than the single earlier result for the Li2+ to Li+ ratios, a composite of two absolute measurements, and are systematically lower. Both experiments show similar energy dependences that disagree with the trend predicted by a semiempirical formulation. These measurements provide a benchmark for theoretical studies of electron-impact double ionization.

  12. Differential studies and projectile charge effects in ionization of molecular nitrogen by positron and electron impact

    NASA Astrophysics Data System (ADS)

    de Lucio, O. G.; DuBois, R. D.

    2016-03-01

    Singly, doubly, and triply differential information, obtained from coincidence measurements, are presented for 250-eV positron- and electron-impact ionization of molecular nitrogen. Comparisons of these data as functions of energy loss, scattering, and emission angles illustrate differences associated with the sign of the projectile charge. Via a deconvolution and normalization procedure, the triply differential data are converted to absolute cross sections. By fitting the triply differential cross sections for single ionization with simple functions, the intensities, directions, and peak to background intensities of the binary peaks plus the ratio of recoil to binary interactions are compared for positron and electron impact. Formulas for the binary and recoil intensities plus for the orientation of the binary peak as a function of momentum transfer are extracted from the data. Differences in the relative amount of fragmentation as a function of energy loss are also observed.

  13. Triple differential cross sections for the ionization of water by electron impact

    NASA Astrophysics Data System (ADS)

    Tóth, Istvan; Nagy, Ladislau; Campeanu, Radu I.

    2014-12-01

    Calculated triple differential cross sections are presented for the ionization of the 3a1 orbital of water by electron impact. The cross sections are determined for symmetric coplanar and non-coplanar geometrical arrangements. The obtained results show reasonable agreement with experimental data for both geometries. Contribution to the Topical Issue "Elementary Processes with Atoms and Molecules in Isolated and Aggregated States", edited by Friedrich Aumayr, Bratislav Marinkovic, Stefan Matejcik, John Tanis and Kurt H. Becker.

  14. Electron impact and chemical ionization mass spectral analysis of a volatile uranyl derivative

    SciTech Connect

    Reutter, D.J.; Hardy, D.R.

    1981-01-01

    Quadrupole mass spectral analysis of the volatile uranium ligand complex bis (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato) dioxouranium-di-n-butyl sulfoxide is described utilizing electron impact (EI) and methane chemical ionization (CI) ion sources. All major ions are tentatively identified and the potential usefulness of this complex for determining uranium isotope /sup 235/U//sup 238/U abundance is demonstrated.

  15. Accuracy of Theoretical Calculations for Electron-Impact Ionization of atoms and Molecules

    NASA Astrophysics Data System (ADS)

    Madison, Don

    2015-09-01

    In the last two decades, there have been several close-coupling approaches developed which can accurately calculate the triply differential cross sections for electron impact ionization of effective one and two electron atoms. The agreement between experiment and theory is not particularly good for more complicated atoms and molecules. Very recently, a B-spline R-matrix with pseudostates (BSRPS) approach was used to investigate low energy electron impact ionization of neon and very good agreement with experiment was found. The perturbative 3-body distorted wave (3DW) approach which includes the exact final state electron-electron interaction (post collision interaction - PCI) gave comparably good agreement with experiment. For ionization of molecules, there have been numerous studies of high-energy electron impact. These studies are called EMS (Electron Momentum Spectroscopy) and they were very valuable in determining the accuracy of molecular wavefunctions since the measured cross sections were proportional to the momentum space molecular wavefunction. More recently, lower energy collisions have started to be measured and these cross sections are much more difficult for theory since the detailed kinematics of the experiment become important. So far, the only close coupling calculation reported for ionization of molecules is the time-dependent close-coupling calculation (TDCC) which has been developed for ionization of H2 and it yields relative good agreement with experiment. Again the molecular 3-body distorted wave (M3DW) gave equally good agreement with experiment. For polyatomic molecules, the only theory available is the M3DW. In this talk, I will show the current status of agreement between experiment and theory for low and intermediate energy single ionization of atoms and molecules. Work supported by the NSF and XSEDE.

  16. Electron-impact ionization of helium for equal-energy-sharing kinematics

    SciTech Connect

    Stelbovics, A.T.; Bray, I.; Fursa, D.V.; Bartschat, K.

    2005-05-15

    The close-coupling approach to electron-helium single ionization is analyzed and several ways of defining the scattering amplitudes are determined, for both equal- and unequal-energy outgoing electrons. Nevertheless, the various definitions all lead to the same cross section. The convergent close-coupling (CCC) method with Laguerre (CCC-L) and box-based (CCC-B) target functions is applied to calculate electron-impact ionization of helium for the cases where the two outgoing electrons have equal energy. Excellent absolute agreement with experiment is obtained for all available cases of comparison.

  17. Spectroscopic investigations of L-shell ionization in heavy elements by electron impact

    NASA Astrophysics Data System (ADS)

    Rahangdale, H. V.; Mitra, D.; Das, P. K.; De, S.; Guerra, M.; Santos, J. P.; Saha, S.

    2016-05-01

    The absolute L subshell specific electron impact ionization cross sections near the ionization threshold (16 < E < 45 keV) of lead and thorium are obtained from the measured L X-ray production cross sections. Monte Carlo simulation is done to account for the effect of the backscattered electrons, and the final experimental results are compared with calculations performed using distorted wave Born approximation and the modified relativistic binary encounter Bethe model. The sensitivity of the results on the atomic parameters is explored. Observed agreements and discrepancies between the experimental results and theoretical estimates, and their dependence on the specific atomic parameters are reported.

  18. Electron impact ionization in plasma technologies; studies on atomic boron and BN molecule

    NASA Astrophysics Data System (ADS)

    Joshi, Foram M.; Joshipura, K. N.; Chaudhari, Asha S.

    2016-05-01

    Electron impact ionization plays important role in plasma technologies. Relevant cross sections on atomic boron are required to understand the erosion processes in fusion experiments. Boronization of plasma exposed surfaces of tokomaks has proved to be an effective way to produce very pure fusion plasmas. This paper reports comprehensive theoretical investigations on electron scattering with atomic Boron and Boron Nitride in solid phases. Presently we determine total ionization cross-section Qion and the summed-electronic excitation cross section ΣQexc in a standard quantum mechanical formalism called SCOP and CSP-ic methods. Our calculated cross sections are examined as functions of incident electron energy along with available comparisons.

  19. Electron-impact ionization of the K-shells of Heavy Atoms

    NASA Astrophysics Data System (ADS)

    Pindzola, M. S.

    2016-05-01

    Fully-relativistic subconfiguration-average distorted-wave (SCADW) calculations are made for the electron-impact ionization of the K-shells of heavy atoms. One set of calculations only include the two-body electrostatic interaction, while the other set includes the full two-body retarded electromagnetic interaction. The SCADW retarded electromagnetic calculations are found to be in good agreement with recent measurements made at the Institute for Physics at the University of Sao Paulo, Brazil for Au and Bi atoms. Calculations and measurements will also be presented for the K-shell ionization of the Ta atom. Work supported in part by Grants from NSF and DOE.

  20. Electron-impact ionization of the Se2+ and Se3+ atomic ions

    NASA Astrophysics Data System (ADS)

    Loch, S. D.; Pindzola, M. S.

    2016-05-01

    Semi-relativistic configuration-average distorted-wave (CADW) calculations are made for the electron-impact ionization of the Se2+ and Se3+ atomic ions. The CADW calculations are found to be in reasonable agreement with recent measurements made at the Multicharged Ion Research Facility at the University of Nevada in Reno. The CADW calculations for configurations near ionization thresholds are checked against level to level distorted-wave (LLDW) calculations. Work supported in part by Grants from NASA, NSF, and DOE.

  1. Electron-impact ionization cross sections out of the ground and excited states of cesium

    SciTech Connect

    Lukomski, M.; Sutton, S.; Kedzierski, W.; Reddish, T. J.; Bartschat, K.; Bartlett, P. L.; Bray, I.; Stelbovics, A. T.; McConkey, J. W.

    2006-09-15

    An atom trapping technique for determining absolute, total ionization cross sections (TICS) out of an excited atom is presented. The unique feature of our method is in utilizing Doppler cooling of neutral atoms to determine ionization cross sections. This fluorescence-monitoring experiment, which is a variant of the 'trap loss' technique, has enabled us to obtain the experimental electron impact ionization cross sections out of the Cs state between 7 eV and 400 eV. CCC, RMPS, and Born theoretical results are also presented for both the ground and excited states of cesium and rubidium. In the low energy region (<11 eV) where best agreement between these excited state measurements and theory might be expected, a discrepancy of approximately a factor of five is observed. Above this energy there are significant contributions to the TICS from both autoionization and multiple ionization.

  2. Excitation and ionization of outer shells in Rb by electron impact

    NASA Astrophysics Data System (ADS)

    Roman, V.; Kupliauskienė, A.; Borovik, A.

    2015-10-01

    The relativistic distorted-wave and binary-encounter-dipole approximations were employed for calculating the electron-impact single ionization cross sections of the 5s, 4p6, 4s2, 3d10 shells and 4p6 excitation cross section for Rb atom taking into account both configuration interaction and relativistic effects. The capabilities of the most used theoretical approaches in describing the single ionization of Rb atom were considered by comparing the present and other available calculated data with the experimental total ionization and total direct single ionization cross sections over the electron-impact energy range from the 5s threshold to 600 eV. The best agreement within experimental uncertainty was obtained by using the non-relativistic binary-encounter-dipole approximation included in the LANL Atomic Physics Codes package. At present none of the used approximations (plane-wave Born or relativistic distorted wave) can satisfactorily describe the experimental excitation-autoionization cross section in rubidium because the efficient formation of the 4p6 core-excited negative-ion rubidium states at near-threshold impact energies is ignored in calculations.

  3. Relativistic model of secondary-electron energy spectra in electron-impact ionization

    SciTech Connect

    Miller, J.H. ); Manson, S.T. )

    1991-10-01

    A relativistic model for differential electron-impact-ionization cross sections that allows the energy spectrum of secondary electrons to be calculated over a wide range of primary-electron energies is presented. The semiempirical method requires only experimental total ionization cross sections and optical oscillator strengths for the target species of interest, but other information, if available, can be incorporated to make the formulation still more accurate. Results for ionization of helium indicate that the lower limit on primary-electron energy for application of the model is about 100 eV. The simple analytic form of the model facilitates investigation of the regions of the secondary-electron energy spectrum where relativistic effects are important.

  4. STORAGE RING CROSS SECTION MEASUREMENTS FOR ELECTRON IMPACT IONIZATION OF Fe{sup 12+} FORMING Fe{sup 13+} AND Fe{sup 14+}

    SciTech Connect

    Hahn, M.; Novotny, O.; Savin, D. W.; Grieser, M.; Krantz, C.; Repnow, R.; Wolf, A.; Lestinsky, M.; Mueller, A.; Schippers, S.

    2011-07-10

    We report electron impact ionization cross section measurements for electron impact single ionization of Fe{sup 12+} forming Fe{sup 13+} and electron impact double ionization of Fe{sup 12+} forming Fe{sup 14+}. These are the first electron impact ionization data for any Si-like ion uncontaminated by an unknown metastable fraction. Recent distorted wave calculations agree with our single ionization results to within {approx}15%. Double ionization is dominated by inner shell ionization of a 2l electron resulting in autoionization of a second electron as the inner shell hole is filled.

  5. Use of the Bethe Equation for Inner-Shell Ionization by Electron Impact

    PubMed Central

    Powell, Cedric J.; Llovet, Xavier; Salvat, Francesc

    2016-01-01

    We analyzed calculated cross sections for K-, L-, and M-shell ionization by electron impact to determine the energy ranges over which these cross sections are consistent with the Bethe equation for inner-shell ionization. Our analysis was performed with K-shell ionization cross sections for 26 elements, with L-shell ionization cross sections for seven elements, with L3-subshell ionization cross sections for Xe, and with M-shell ionization cross sections for three elements. The validity or otherwise of the Bethe equation could be checked with Fano plots based on a linearized form of the Bethe equation. Our Fano plots, which display theoretical cross sections and available measured cross sections, reveal two linear regions as predicted by de Heer and Inokuti. For each region, we made linear fits and determined values of the two element-specific Bethe parameters. We found systematic variations of these parameters with atomic number for both the low- and the high-energy linear regions of the Fano plots. We also determined the energy ranges over which the Bethe equation can be used. PMID:27546903

  6. Electron-impact ionization and electron attachment cross sections of radicals important in transient gaseous discharges

    NASA Technical Reports Server (NTRS)

    Lee, Long C.; Srivastava, Santosh K.

    1990-01-01

    Electron-impact ionization and electron attachment cross sections of radicals and excited molecules were measured using an apparatus that consists of an electron beam, a molecular beam and a laser beam. The information obtained is needed for the pulse power applications in the areas of high power gaseous discharge switches, high energy lasers, particle beam experiments, and electromagnetic pulse systems. The basic data needed for the development of optically-controlled discharge switches were also investigated. Transient current pulses induced by laser irradiation of discharge media were observed and applied for the study of electron-molecule reaction kinetics in gaseous discharges.

  7. Electron-impact ionization of helium: A comprehensive experiment benchmarks theory

    SciTech Connect

    Ren, X.; Pflueger, T.; Senftleben, A.; Xu, S.; Dorn, A.; Ullrich, J.; Bray, I.; Fursa, D.V.; Colgan, J.; Pindzola, M.S.

    2011-05-15

    Single ionization of helium by 70.6-eV electron impact is studied in a comprehensive experiment covering a major part of the entire collision kinematics and the full 4{pi} solid angle for the emitted electron. The absolutely normalized triple-differential experimental cross sections are compared with results from the convergent close-coupling (CCC) and the time-dependent close-coupling (TDCC) theories. Whereas excellent agreement with the TDCC prediction is only found for equal energy sharing, the CCC calculations are in excellent agreement with essentially all experimentally observed dynamical features, including the absolute magnitude of the cross sections.

  8. Electron-impact ionization of molecular hydrogen at 38 eV incident energy

    NASA Astrophysics Data System (ADS)

    Colgan, James; Ren, Xueguang; Dorn, Alexander; Pindzola, M. S.

    2016-05-01

    We report on recent measurements of the triple differential cross sections from electron-impact ionization of molecular hydrogen at an incident energy of 38 eV. Results are reported for various orientations of the target molecule, as well as various scattering angles and energy sharings of the outgoing electrons. The measurements are compared with calculations performed using a time-dependent close-coupling approach. Reasonable agreement is found between theory and measurement. We also compare and contrast our results to those obtained at higher incident electron energies, which were reported recently.

  9. Scaling law for total electron-impact ionization cross sections of Li-like ions

    SciTech Connect

    Ancarani, L.U.; Hervieux, P.-A.

    2005-09-15

    Experimental total cross sections for direct electron-impact ionization of the valence electron of several Li-like ions are seen to follow a new ab initio scaling law which is inspired by a Coulomb-Born model and the frozen-core Hartree-Fock approximation. The predictive character of this scaling law should be very useful to experimentalists and can be used to complete data tables needed for plasma or astrophysical studies. A single-parameter fit of the best available experimental data, once scaled, provides us with a single formula, for moderately charged Li-like ions, which is more accurate than Lotz semiempirical formula.

  10. Cross-section measurements for electron-impact ionization of atoms

    NASA Astrophysics Data System (ADS)

    Freund, Robert S.; Wetzel, Robert C.; Shul, Randy J.; Hayes, Todd R.

    1990-04-01

    Absolute electron-impact cross sections have been measured from 0 to 200 eV for single ionization of 16 atoms (Mg, Fe, Cu, Ag, Al, Si, Ge, Sn, Pb, P, As, Sb, Bi, S, Se, and Te) with an estimated accuracy of +/-10%. Combined with our recent measurements of He, Ne, Ar, Kr, Xe, F, Cl, Br, I, Ga, and In [Wetzel et al., Phys. Rev. A 35, 559 (1987); Hayes et al., ibid. 35, 578 (1987); Shul, Wetzel, and Freund, ibid. 39, 5588 (1989)], a set of 27 atomic single-ionization cross sections has now been measured with the same apparatus. In addition, cross sections are reported for double ionization of ten atoms and triple ionization of eight atoms. The measurements are made by crossing an electron beam with a 3-keV beam of neutral atoms, prepared by charge-transfer neutralization of a mass-selected ion beam. The critical measurement of absolute neutral beam flux is made with a calibrated pyroelectric crystal. The magnitudes of the single-ionization-peak cross sections decrease monotonically across rows of the periodic table from group IIIA (Al,Ga,In) to group VIIIA (Ar,Kr,Xe), varying much more than predicted by various empirical formulas and classical and quantum-mechanical theories.

  11. Analysis and simulation for a model of electron impact excitation/deexcitation and ionization/recombination

    SciTech Connect

    Yan, Bokai; Caflisch, Russel E.; Barekat, Farzin; Cambier, Jean-Luc

    2015-10-15

    This paper describes a kinetic model and a corresponding Monte Carlo simulation method for excitation/deexcitation and ionization/recombination by electron impact in a plasma free of external fields. The atoms and ions in the plasma are represented by continuum densities and the electrons by a particle distribution. A Boltzmann-type equation is formulated and a corresponding H-theorem is formally derived. An efficient Monte Carlo method is developed for an idealized analytic model of the excitation and ionization collision cross sections. To accelerate the simulation, the reduced rejection method and binary search method are used to overcome the singular rate in the recombination process. Numerical results are presented to demonstrate the efficiency of the method on spatially homogeneous problems. The evolution of the electron distribution function and atomic states is studied, revealing the possibility under certain circumstances of system relaxation towards stationary states that are not the equilibrium states, a potential non-ergodic behavior.

  12. Evidence of strong projectile-target-core interaction in single ionization of neon by electron impact

    SciTech Connect

    Yan, S.; Zhang, P.; Xu, S.; Ma, X.; Zhang, S. F.; Zhu, X. L.; Feng, W. T.; Liu, H. P.

    2010-11-15

    The momentum distributions of recoil ions were measured in the single ionization of neon by electron impact at incident energies between 80 and 2300 eV. It was found that there are a noticeable number of recoil ions carrying large momenta, and the relative contributions of these ions becomes more pronounced with the further decrease of incident electron energy. These observed behaviors indicate that there is a strong projectile-target-core interaction in the single-ionization reaction. By comparing our results with those of electron-neon elastic scattering, we concluded that the elastic scattering of the projectile electron on the target core plays an important role at low and intermediate collision energies.

  13. Generalized Kolbenstvedt model for electron impact ionization of the K-, L- and M-shell ions

    NASA Astrophysics Data System (ADS)

    Haque, A. K. F.; Shahjahan, M.; Uddin, M. A.; Patoary, M. A. R.; Basak, A. K.; Saha, B. C.; Malik, F. B.

    2010-04-01

    The recently proposed generalized Kolbenstvedt model (GKLV) of Haque et al (2007 Eur. Phys. J. D 42 203), for the electron impact ionization (EII) of atoms, was applied to a wide range of K-, L- and M-shell electrons of ionic targets from threshold to 1 MeV incident energy. The set of species-independent parameters, two for each of the ionized orbits, is the same as that for neutral targets, and provides an excellent account of the EII cross-sectional data for 36 ions, including those belonging to Li, Be, B, C, N, O and Ne electronic sequences as well as those having 3s-, 3p- and 3d-configurations of the M-shell in a consistent manner. The performance of GKLV is found to be better than that of the modified version of the BELL model (Haque et al 2006 Phys. Rev. A 73 052703, Haque et al 2006 Phys. Scr. 74 377).

  14. Energy and angle differential cross sections for the electron-impact double ionization of helium

    SciTech Connect

    Colgan, James P; Pindzola, M S; Robicheaux, F

    2008-01-01

    Energy and angle differential cross sections for the electron-impact double ionization of helium are calculated using a non-perturbative time-dependent close-coupling method. Collision probabilities are found by projection of a time evolved nine dimensional coordinate space wave function onto fully antisymmetric products of spatial and spin functions representing three outgoing Coulomb waves. At an incident energy of 106 eV, we present double energy differential cross sections and pentuple energy and angle differential cross sections. The pentuple energy and angle differential cross sections are found to be in relative agreement with the shapes observed in recent (e,3e) reaction microscope experiments. Integration of the differential cross sections over all energies and angles yields a total ionization cross section that is also in reasonable agreement with absolute crossed-beams experiments.

  15. Storage Ring Cross Section Measurements for Electron Impact Ionization of Fe7+

    NASA Astrophysics Data System (ADS)

    Hahn, M.; Becker, A.; Bernhardt, D.; Grieser, M.; Krantz, C.; Lestinsky, M.; Müller, A.; Novotný, O.; Repnow, R.; Schippers, S.; Spruck, K.; Wolf, A.; Savin, D. W.

    2015-11-01

    We have measured electron impact ionization for Fe7+ from the ionization threshold up to 1200 eV. The measurements were performed using the TSR heavy ion storage ring. The ions were stored long enough prior to measurements to remove most metastables, resulting in a beam of 94% ground-level ions. Comparing with the previously recommended atomic data, we find that the Arnaud & Raymond cross section is up to about 40% larger than our measurement, with the largest discrepancies below about 400 eV. The cross section of Dere agrees to within 10%, which is about the magnitude of the experimental uncertainties. The remaining discrepancies between our measurement and the Dere calculations are likely due to shortcomings in the theoretical treatment of the excitation-autoionization contribution.

  16. Storage ring cross section measurements for electron impact ionization of Fe8+

    NASA Astrophysics Data System (ADS)

    Hahn, M.; Becker, A.; Bernhardt, D.; Grieser, M.; Krantz, C.; Lestinsky, M.; Müller, A.; Novotný, O.; Pindzola, M. S.; Repnow, R.; Schippers, S.; Spruck, K.; Wolf, A.; Savin, D. W.

    2016-04-01

    We have measured electron impact ionization (EII) for Fe8+ forming Fe9+ from below the ionization threshold to 1200 eV. These measurements were carried out at the TSR heavy ion storage ring. The objective of using a storage ring is to store the ion beam initially so that metastable levels decay, thereby allowing for measurements on a well-defined ground-level ion beam. In this case, however, some metastable levels were too long lived to be removed. We discuss several methods for quantifying the metastable fraction, which we estimate to be ∼30%–40%. Although metastables remain problematic, the present storage ring work improves upon other experimental geometries by limiting the metastable contamination to only a few long-lived excited levels. We discuss some future prospects for obtaining improved measurements of Fe8+ and other ions with long-lived metastable levels.

  17. Total Electron-Impact Ionization Cross-Sections of CFx and NFx (x = 1 - 3)

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Tarnovsky, Vladimir; Becker, Kurt H.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    The discrepancy between experimental and theoretical total electron-impact ionization cross sections for a group of fluorides, CFx, and NFx, (x = 1 - 3), is attributed to the inadequacies in previous theoretical models. Cross-sections calculated using a recently developed siBED (simulation Binary-Encounter-Dipole) model that takes into account the shielding of the long-range dipole potential between the scattering electron and target are in agreement with experimentation. The present study also carefully reanalyzed the previously reported experimental data to account for the possibility of incomplete collection of fragment ions and the presence of ion-pair formation channels. For NF3, our experimental and theoretical cross-sections compare well with the total ionization cross-sections recently reported by Haaland et al. in the region below dication formation.

  18. Ionization cross sections and rate coefficients for CFCl3 molecule by electron impact

    NASA Astrophysics Data System (ADS)

    Pal, Satyendra; Kumar, Neeraj

    2013-09-01

    Chlorofluorocarbons (CFCs) or freons are important industrial material with wide-ranging applications as refrigerant, aerosol propellant and semiconductor etchant, etc. The large-scale industrial consumption is of particular environmental concern because of its potential for ozone destruction in the stratosphere. The present work reports the calculations for differential cross sections as a function of secondary/ ejected electron energy and the scattering angle in the ionization of CFCl3 by electron collision leading to the production of various cations viz. CCl3+,CFCl2+,CCl2+,CFCl+, CCl+, Cl+, CF+, F+, and C+ through direct and dissociative ionization processes at a fixed incident electron energy of 200 eV. A modified Jain-Khare semi-empirical formalism based on oscillator strength has been employed. To the best of our knowledge, no experimental and/or theoretical data is available for comparison of the present results for differential cross sections. The corresponding derived integral cross sections in terms of the partial ionization cross sections corresponding to these cations, in the energy range varying from ionization threshold to 1000 eV, revealed a reasonably good agreement with the experimental and theoretical data, wherever available. In addition to the differential and integral ionization cross sections, we have also calculated the ionization rate coefficients using the evaluated partial ionization cross sections and the Maxwell-Boltzmann distribution as a function of electron energy.

  19. Doubly differential measurements for multiple ionization of argon by electron impact: Comparison with positron impact and photoionization

    SciTech Connect

    Santos, A.C.F.; Hasan, A.; Yates, T.; DuBois, R.D.

    2003-05-01

    Doubly differential cross sections for single and multiple ionization of Ar have been measured for 500, 750, and 1000 eV electron impact. The cross sections were measured as a function of projectile energy loss and scattering angle. The energy loss range was 0-85% of the initial projectile energy and scattering angles were between {+-}22 deg. The data were put on an absolute scale by normalizing to total ionization cross sections available in the literature and found to be in good agreement with the absolute electron impact cross sections from DuBois and Rudd. For 750 eV impact, a comparison was made between the present electron impact data and positron impact data obtained using the same experimental conditions. The same energy dependence and yields for single ionization were found for both electron and positron impact. On the other hand, the double- and triple-ionization yields are smaller for positron impact as compared to electron impact. Comparisons with photoionization data showed that for outer shell ionization the fractions of double and triple ionization of argon by photon impact are in quite good agreement with the present electron impact data.

  20. Vibrational overtone spectroscopy of H/sub 2/O (4. gamma. /sub OH/) using energy-selective electron impact ionization

    SciTech Connect

    Hayden, C.C.; Penn, S.M.; Carlson, K.J.; Crim, F.F.

    1988-03-24

    The authors describe a new method for obtaining vibrational overtone spectra of polyatomic molecules in supersonic expansions that uses low-energy electrons to ionize the vibrationally excited molecules. Measuring the excitation spectrum of water in the region of the third overtone of the OH stretching vibration (4..sigma../sub OH/) demonstrates the technique. The ionization process is probably not direct but may occur by electron impact excitation to vibrationally and electronically excited states from which the neutral molecule is subsequently ionizes

  1. Dissociation of CH4 by electron impact: Production of metastable hydrogen and carbon fragments

    NASA Technical Reports Server (NTRS)

    Finn, T. G.; Carnahan, B. L.; Zipf, E. C.

    1974-01-01

    Metastable fragments produced by electron impact excitation of CH4 have been investigated for incident electron energies from threshold to 300 eV. Only metastable hydrogen and carbon atoms were observed. Onset energies for the production of metastable hydrogen atoms were observed at electron impact energies of 22.0 + or - .5 eV, 25.5 + or - .6 eV, 36.7 + or - .6 eV and 66 + or - 3 eV, and at 26.6 + or - .6 eV for the production of metastable carbon atoms. Most of the fragments appear to have been formed in high-lying Rydberg states. The total metastable hydrogen cross section reaches a maximum value of approximately 1 X 10 to the minus 18th power sq cm at 100 eV. At the same energy, the metastable carbon cross section is 2 x 10 to the minus 19th power sq cm.

  2. Electron-impact ionization of P-like ions forming Si-like ions

    SciTech Connect

    Kwon, D.-H.; Savin, D. W.

    2014-03-20

    We have calculated electron-impact ionization (EII) for P-like systems from P to Zn{sup 15+} forming Si-like ions. The work was performed using the flexible atomic code (FAC) which is based on a distorted-wave approximation. All 3ℓ → nℓ' (n = 3-35) excitation-autoionization (EA) channels near the 3p direct ionization threshold and 2ℓ → nℓ' (n = 3-10) EA channels at the higher energies are included. Close attention has been paid to the detailed branching ratios. Our calculated total EII cross sections are compared both with previous FAC calculations, which omitted many of these EA channels, and with the available experimental results. Moreover, for Fe{sup 11+}, we find that part of the remaining discrepancies between our calculations and recent measurements can be accounted for by the inclusion of the resonant excitation double autoionization process. Lastly, at the temperatures where each ion is predicted to peak in abundances in collisional ionization equilibrium, the Maxwellian rate coefficients derived from our calculations differ by 50%-7% from the previous FAC rate coefficients, with the difference decreasing with increasing charge.

  3. Experimental and Theoretical Fully differential cross sections for electron impact ionization of phenol molecules

    NASA Astrophysics Data System (ADS)

    Ali, Esam; Jones, D.; Silva, G.; Chiari, L.; Neves, R.; Lopes, M.; Brunger, M.; Ning, C.; Madison, D.

    2014-10-01

    Experimental and theoretical Fully Differential Cross Sections (FDCS) are presented for 250 eV electron impact ionization of the highest and next highest occupied molecular orbitals (HOMO and NHOMO). Theoretical results are compared with experiment for in plane scattering with projectile scattering angles of 5°, 10°, and 15°. Different theoretical models are examined - the molecular 3 body distorted wave (M3DW), and the distorted wave Born approximation (DWBA), with the effects of the post collision interaction (PCI) treated either exactly or with the Ward-Macek approximations. These approximations show good agreement with experimental data for binary peaks. However, for the recoil peak region, experiment finds a noticeable peak while theory predicts no peak. No recoil peak suggests no (or very weak) nuclear scattering, so we have investigated the importance of nuclear scattering by moving the nuclei closer to the center of mass. Work supported by NSF and the XSEDE.

  4. A (e,2e +ion) study of low-energy electron-impact ionization of THF

    NASA Astrophysics Data System (ADS)

    Ali, Esam; Ren, Xueguang; Ning, Chuangang; Dorn, Alexander; Madison, Don

    2015-09-01

    We have investigated the Fully Differential Cross Sections (FDCS) for electron impact induced ionization of THF (C4H8O) by low-energy (Eo = 26 eV) for three different orbital states of the highest, next highest, and next-next highest occupied molecular orbitals (HOMO, NHOMO, and Next NHOMO). Theoretical results are compared with experiment for in plane scattering with projectile scattering angles of 15°, 25°, 35°, and 50°. Different theoretical models are examined - the molecular 3 body distorted wave (M3DW), and the distorted wave Born approximation (DWBA), with the effects of the post collision interaction (PCI) treated either exactly or with the Ward-Macek approximations. This work is supported by the US National Science Foundation under Grant No. PHY-1068237 and XSEDE resources provided by the Texas Advanced Computing Center (Grant No. TG-MCA07S029).

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

    SciTech Connect

    Attaourti, Y.; Taj, S.

    2004-06-01

    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.

  6. Theoretical and Experimental Triple Differential Cross Sections for Electron Impact Ionization of SF6

    NASA Astrophysics Data System (ADS)

    Chaluvadi, Hari; Nixon, Kate; Murray, Andrew; Ning, Chuangang; Colgan, James; Madison, Don

    2014-10-01

    Experimental and theoretical Triply Differential Cross Sections (TDCS) will be presented for electron-impact ionization of sulfur hexafluoride (SF6) for the molecular orbital 1t1g. M3DW (molecular 3-body distorted wave) results will be compared with experiment for coplanar geometry and for perpendicular plane geometry (a plane which is perpendicular to the incident beam direction). In both cases, the final state electron energies and observation angles are symmetric and the final state electron energies range from 5 eV to 40 eV. It will be shown that there is a large difference between using the OAMO (orientation averaged molecular orbital) approximation and the proper average over all orientations and also that the proper averaged results are in much better agreement with experiment. Work supported by NSF under Grant Number PHY-1068237. Computational work was performed with Institutional resources made available through Los Alamos National Laboratory.

  7. Electron-impact excitation and ionization cross sections for ground state and excited helium atoms

    SciTech Connect

    Ralchenko, Yu. Janev, R.K.; Kato, T.; Fursa, D.V.; Bray, I.; Heer, F.J. de

    2008-07-15

    Comprehensive and critically assessed cross sections for the electron-impact excitation and ionization of ground state and excited helium atoms are presented. All states (atomic terms) with n{<=}4 are treated individually, while the states with n{>=}5 are considered degenerate. For the processes involving transitions to and from n{>=}5 levels, suitable cross section scaling relations are presented. For a large number of transitions, from both ground and excited states, convergent close coupling calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions, which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in graphical form.

  8. Electrochemical Etching and Characterization of Sharp Field Emission Points for Electron Impact Ionization.

    PubMed

    Van Well, Tyler L; Redshaw, Matthew; Gamage, Nadeesha D; Kandegedara, R M Eranjan B

    2016-01-01

    A new variation of the drop-off method for fabricating field emission points by electrochemically etching tungsten rods in a NaOH solution is described. The results of studies in which the etching current and the molarity of the NaOH solution used in the etching process were varied are presented. The investigation of the geometry of the tips, by imaging them with a scanning electron microscope, and by operating them in field emission mode is also described. The field emission tips produced are intended to be used as an electron beam source for ion production via electron impact ionization of background gas or vapor in Penning trap mass spectrometry applications. PMID:27500824

  9. S-model calculations for high-energy-electron-impact double ionization of helium

    NASA Astrophysics Data System (ADS)

    Gasaneo, G.; Mitnik, D. M.; Randazzo, J. M.; Ancarani, L. U.; Colavecchia, F. D.

    2013-04-01

    In this paper the double ionization of helium by high-energy electron impact is studied. The corresponding four-body Schrödinger equation is transformed into a set of driven equations containing successive orders in the projectile-target interaction. The transition amplitude obtained from the asymptotic limit of the first-order solution is shown to be equivalent to the familiar first Born approximation. The first-order driven equation is solved within a generalized Sturmian approach for an S-wave (e,3e) model process with high incident energy and small momentum transfer corresponding to published measurements. Two independent numerical implementations, one using spherical and the other hyperspherical coordinates, yield mutual agreement. From our ab initio solution, the transition amplitude is extracted, and single differential cross sections are calculated and could be taken as benchmark values to test other numerical methods in a previously unexplored energy domain.

  10. Comparison of experimental and theoretical electron-impact-ionization triple-differential cross sections for ethane

    NASA Astrophysics Data System (ADS)

    Ali, Esam; Nixon, Kate; Murray, Andrew; Ning, Chuangang; Colgan, James; Madison, Don

    2015-10-01

    We have recently examined electron-impact ionization of molecules that have one large atom at the center, surrounded by H nuclei (H2O , N H3 , C H4 ). All of these molecules have ten electrons; however, they vary in their molecular symmetry. We found that the triple-differential cross sections (TDCSs) for the highest occupied molecular orbitals (HOMOs) were similar, as was the character of the HOMO orbitals which had a p -type "peanut" shape. In this work, we examine ethane (C2H6 ) which is a molecule that has two large atoms surrounded by H nuclei, so that its HOMO has a double-peanut shape. The experiment was performed using a coplanar symmetric geometry (equal final-state energies and angles). We find the TDCS for ethane is similar to the single-center molecules at higher energies, and is similar to a diatomic molecule at lower energies.

  11. Triple Differential Cross Sections for Ionization of Laser-Aligned Mg Atoms by electron impact

    NASA Astrophysics Data System (ADS)

    Amami, Sadek; Madison, Don; Nixon, Kate; Murray, Andrew

    2013-09-01

    3DW (3-body distorted wave) triple differential cross sections have been calculated for electron impact ionization of magnesium atoms aligned by lasers. Calculations have been performed for the kinematics of the experiment performed by Kate Nixon and Andrew Murray at Manchester, England [K. L. Nixon and A. J. Murray 2011 Phys. Rev. Lett. 106, 123201]. An incident projectile was produced with energy of 41.91eV, scattered and ejected electrons were detected with equal energies (E1 =E2 =20eV), the scattered projectile was detected at a fixed angle of 30deg, and the ejected electrons were detected at angles ranging between 0circ; - 180circ; . The theoretical 3DW results will be compared with the experimental data. This work is supported by the US National Science Foundation under Grant.No.PHY-1068237.

  12. Exchange distortion and postcollision interaction for intermediate-energy electron-impact ionization of argon

    SciTech Connect

    Prideaux, A.; Madison, D.H.; Bartschat, K.

    2005-09-15

    Measurements of fully differential cross sections for electron impact ionization of atoms have been performed for over 30 years. However, only within the last ten years has agreement between experiment and theory been achieved for ionization of hydrogen and helium. For the heavier inert gases, reasonably good agreement between experiment and theory has only been achieved for high incident energies while serious discrepancies are common for intermediate and low incident energies. It is believed that a major source of the problem stems from an improper/inadequate treatment of exchange distortion (ED) and the effects of post-collision interactions (PCIs). In this paper, two different methods for including ED are examined--one based upon the R matrix (close-coupling) approach and one originating from the single-configuration Hartree-Fock approach. In general, these two methods predict significant, but different, ED effects. The importance of PCI is studied by including the final-state Coulomb interaction directly in the final-state wave function. This procedure guarantees that PCI effects will be included to all orders of perturbation theory. For intermediate energies, PCI is an important effect and leads to an overall improvement in the agreement between experiment and theory.

  13. Exchange distortion and postcollision interaction for intermediate-energy electron-impact ionization of argon

    NASA Astrophysics Data System (ADS)

    Prideaux, A.; Madison, D. H.; Bartschat, K.

    2005-09-01

    Measurements of fully differential cross sections for electron impact ionization of atoms have been performed for over 30 years. However, only within the last ten years has agreement between experiment and theory been achieved for ionization of hydrogen and helium. For the heavier inert gases, reasonably good agreement between experiment and theory has only been achieved for high incident energies while serious discrepancies are common for intermediate and low incident energies. It is believed that a major source of the problem stems from an improper/inadequate treatment of exchange distortion (ED) and the effects of post-collision interactions (PCIs). In this paper, two different methods for including ED are examined—one based upon the R matrix (close-coupling) approach and one originating from the single-configuration Hartree-Fock approach. In general, these two methods predict significant, but different, ED effects. The importance of PCI is studied by including the final-state Coulomb interaction directly in the final-state wave function. This procedure guarantees that PCI effects will be included to all orders of perturbation theory. For intermediate energies, PCI is an important effect and leads to an overall improvement in the agreement between experiment and theory.

  14. Evaluation of the computational methods for electron-impact total ionization cross sections: Fluoromethanes as benchmarks

    NASA Astrophysics Data System (ADS)

    Torres, I.; Martínez, R.; Sánchez Rayo, M. N.; Castaño, F.

    2001-09-01

    The experimental electron-impact total ionization cross sections (TICSs, ICSs) of CF4, CHF3, CH2F2, and CH3F fluoromethanes reported so far and a new set of data obtained with a linear double focusing time-of-flight mass spectrometer have been compared with the ab initio and (semi)empirical based ICS available methods. TICSs computational methods include: two approximations of the binary-encounter dipole (BED) referred to hereafter as Kim (Kim-BEB) and Khare (Khare-BEB) methods, the Deutsch and Märk (DM) formalism, also requiring atomic and molecular ab initio information, the modified additivity rule (MAR), and the Harland and Vallance (HV) methods, both based on semiempirical or empirical correlations. The molecular ab initio information required by the Kim, Khare, and DM methods has been computed at a variety of quantum chemistry levels, with and without electron correlation and a comprehensive series of basis sets. The general conclusions are summarized as follows: the Kim method yields TICS in excellent agreement with the experimental method; the Khare method provides TICS very close to that of Kim at low electron-impact energies (<100 eV), but their Mott and Bethe contributions are noticeably different; in the Kim and Khare approximations the electron correlation methods improve the fittings to the experimental profiles in contrast with the large basis sets, that leads to poorer results; the DM formalism yields TICS profiles with shapes similar to the experimental and the BEB methods, but consistently lower and with the profiles maxima shifted towards lower incident electron energies; the MAR method supplies very good ICS profiles, between those of BEB and DM methods; finally, the empirical HV method provides rather poor fittings concomitant with the simplicity and the few empirical parameters used.

  15. Relativistic calculations of cross sections for ionization of U90+ and U91+ ions by electron impact

    NASA Astrophysics Data System (ADS)

    Fontes, Christopher J.; Sampson, Douglas H.; Zhang, Hong Lin

    1995-01-01

    Relativistic distorted-wave calculations have been made of the cross sections for electron-impact ionization of U90+ and U91+ ions with the generalized Breit interaction included between bound and free electrons. Good agreement is obtained with recent electron-beam ion-trap experiments [R. E. Marrs, S. R. Elliott, and D. A. Knapp, Phys. Rev. Lett. 72, 4082 (1994)].

  16. Electron ionization and dissociation of aliphatic amino acids

    NASA Astrophysics Data System (ADS)

    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.

  17. Experimental and Theoretical Fully differential cross sections for electron impact ionization of furfuryl molecules

    NASA Astrophysics Data System (ADS)

    Ali, Esam; Jones, Darryl; Nixon, Kate; Ning, Chuangang; Brunger, Michael; Murray, Andrew; Madison, Don

    2015-09-01

    Experimental and theoretical Fully Differential Cross Sections (FDCS) are presented for 250 eV electron impact ionization of the highest and next highest occupied molecular orbitals (HOMO and NHOMO). Theoretical results are compared with experiment for in plane scattering with projectile scattering angles of 5°, 10°, and 15°. Different theoretical models are examined - the molecular 3 body distorted wave (M3DW), and the distorted wave Born approximation (DWBA), with the effects of the post collision interaction (PCI) treated either exactly or with the Ward-Macek approximations. These approximations show good agreement with experimental data for binary peaks. However, for the recoil peak region, experiment finds a noticeable peak while theory predicts no peak. No recoil peak suggests no (or very weak) nuclear scattering, so we have investigated the importance of nuclear scattering by moving the nuclei closer to the center of mass. This work is supported by the US National Science Foundation under Grant No. PHY-1068237 and XSEDE resources provided by the Texas Advanced Computing Center (Grant No. TG-MCA07S029).

  18. Theoretical and Experimental Triple Differential Cross Sections for Electron Impact Ionization of Methane

    NASA Astrophysics Data System (ADS)

    Ch, Haari; Xu, Shenyue; Ning, Chuangang; Madison, Don; Ren, Xueguang; Pflueger, Thomas; Senftleben, Arne; Dorn, Alexander; Ullrich, Joachim

    2011-05-01

    Triple differential cross sections have been calculated and measured for 54 eV electron-impact ionization of the highest occupied molecular orbital (HOMO) 1t2 state of methane (CH4). Results will be presented both for the scattering plane and a plane in which the ejected electron is perpendicular to the incident beam direction. A systematic comparison between theoretical DWBA (distorted wave Born approximation), M3DW (molecular 3-body distorted wave), and experiment will be given for ejected electron energies ranging between 5 eV to 20 eV and scattered projectile angles ranging between 20 degrees and 55 degrees. In the perpendicular plane, better qualitative agreement between experiment and theory was found for the smaller projectile scattering angles and higher ejected electron energies. In the scattering plane on the other hand, agreement between theory and experiment tended to be better for the lower ejected electron energies. This work was supported by the National Science Foundation under Grant. No. PHY-0757749.

  19. A vortex line for K-shell ionization of a carbon atom by electron impact

    NASA Astrophysics Data System (ADS)

    Ward, S. J.; Macek, J. H.

    2014-10-01

    We obtained using the Coulomb-Born approximation a deep minimum in the TDCS for K-shell ionization of a carbon atom by electron impact for the electron ejected in the scattering plane. The minimum is obtained for the kinematics of the energy of incident electron Ei = 1801.2 eV, the scattering angle θf = 4°, the energy of the ejected electron Ek = 5 . 5 eV, and the angle for the ejected electron θk = 239°. This minimum is due to a vortex in the velocity field. At the position of the vortex, the nodal lines of Re [ T ] and Im [ T ] intersect. We decomposed the CB1 T-matrix into its multipole components for the kinematics of a vortex, taking the z'-axis parallel to the direction of the momentum transfer vector. The m = +/- 1 dipole components are necessary to obtain a vortex. We also considered the electron to be ejected out of the scattering plane and obtained the positions of the vortex for different values of the y-component of momentum of the ejected electron, ky. We constructed the vortex line for the kinematics of Ei = 1801.2 eV and θf = 4°. S.J.W. and J.H.M. acknowledge support from NSF under Grant No. PHYS- 0968638 and from D.O.E. under Grant Number DE-FG02-02ER15283, respectively.

  20. Propensity for distinguishing two free electrons with equal energies in electron-impact ionization of helium

    NASA Astrophysics Data System (ADS)

    Ren, Xueguang; Senftleben, Arne; Pflüger, Thomas; Bartschat, Klaus; Zatsarinny, Oleg; Berakdar, Jamal; Colgan, James; Pindzola, Michael S.; Bray, Igor; Fursa, Dmitry V.; Dorn, Alexander

    2015-11-01

    We report a combined experimental and theoretical study on the electron-impact ionization of helium at E0=70.6 eV and equal energy sharing of the two outgoing electrons (E1=E2=23 eV ), where a double-peak or dip structure in the binary region of the triple differential cross section is observed. The experimental cross sections are compared with results from convergent close-coupling (CCC), B -spline R-matrix-with-pseudostates (BSR), and time-dependent close-coupling (TDCC) calculations, as well as predictions from the dynamic screening three-Coulomb (DS3C) theory. Excellent agreement is obtained between experiment and the nonperturbative CCC, BSR, and TDCC theories, and good agreement is also found for the DS3C model. The data are further analyzed regarding contributions in particular coupling schemes for the spins of either the two outgoing electrons or one of the outgoing electrons and the 1 s electron remaining in the residual ion. While both coupling schemes can be used to explain the observed double-peak structure in the cross section, the second one allows for the isolation of the exchange contribution between the incident projectile and the target. For different observation angles of the two outgoing electrons, we interpret the results as a propensity for distinguishing these two electrons—one being more likely the incident projectile and the other one being more likely ejected from the target.

  1. Electron impact fragmentation of adenine: partial ionization cross sections for positive fragments

    NASA Astrophysics Data System (ADS)

    van der Burgt, Peter J. M.; Finnegan, Sinead; Eden, Samuel

    2015-07-01

    Using computer-controlled data acquisition we have measured mass spectra of positive ions for electron impact on adenine, with electron energies up to 100 eV. Ion yield curves for 50 ions have been obtained and normalized by comparing their sum to the average of calculated total ionization cross sections. Appearance energies have been determined for 37 ions; for 20 ions for the first time. All appearance energies are consistent with the fragmentation pathways identified in the literature. Second onset energies have been determined for 12 fragment ions (for 11 ions for the first time), indicating the occurrence of more than one fragmentation process e.g. for 39 u (C2HN+) and 70 u (C2H4N3+). Matching ion yield shapes (118-120 u, 107-108 u, 91-92 u, and 54-56 u) provide new evidence supporting closely related fragmentation pathways and are attributed to hydrogen rearrangement immediately preceding the fragmentation. We present the first measurement of the ion yield curve of the doubly charged parent ion (67.5 u), with an appearance energy of 23.5 ± 1.0 eV. Contribution to the Topical Issue "COST Action Nano-IBCT: Nano-scale Processes Behind Ion-Beam Cancer Therapy", edited by Andrey Solov'yov, Nigel Mason, Gustavo García, Eugene Surdutovich.

  2. Deep minimum in the triple differential cross sections for the electron-impact ionization of He

    NASA Astrophysics Data System (ADS)

    Colgan, James; Feagin, James; Pindzola, Michael

    2012-06-01

    We further explore the unusual deep minimum found in the triple differential cross sections for the electron-impact ionization of helium. This feature has been observed experimentally more than 15 years ago [1] and confirmed via close-coupling calculations [2]. A recent study [3] identified the minimum with a vortex in the two-electron continuum, and an analytic expansion of the electron pair about the vortex has recently been derived [4]. The imaging theorem [3] is invoked to compute the TDCS from the radial wavefunctions propagated in time via solution of the time-dependent Schr"odinger equation for the electron helium system. This allows us to more easily visualize the portion of the wavefunction that contributes to the TDCS at the specific ejected electron angles where the deep minimum is observed. Interesting features in the radial wavefunction as a function of time are found, which appear to be consistent with the prediction [3] that a vortex in the two-electron wavefunction is responsible for the observed deep minimum. [1] A. J. Murray and F. H. Read, J. Phys. B 26, L359 (1993). [2] J. Colgan et al, J. Phys. B. 42, 171001 2009. [3] J. H. Macek, et al, Phys. Rev. Letts. 104, 033201 (2010). [4] J. M. F Feagin, J. Phys. B 44, 011001 (2011).

  3. Electron-impact excitation and ionization of W3+ for the determination of tungsten influx in a fusion plasma

    NASA Astrophysics Data System (ADS)

    Ballance, C. P.; Loch, S. D.; Pindzola, M. S.; Griffin, D. C.

    2013-03-01

    Tungsten will be employed as a plasma facing material in the ITER fusion reactor under construction in Cadarache, France; therefore, there is a significant need for accurate electron-impact excitation and ionization data for the ions of tungsten. We report on the results of extensive calculations of ionization and excitation for W3+ that are intended to provide the atomic data needed for the determination of impurity influx diagnostics of tungsten in several existing tokamak reactors. The electron-impact excitation rate coefficients for this study were determined using the relativistic R-matrix method. The contribution to direct electron-impact ionization was determined using the distorted-wave approximation, the accuracy of which was verified by an R-matrix with pseudo states calculation. Contributions to total ionization from excitation autoionization were also generated from the relativistic R-matrix method. These results were then employed to calculate values of ionization per emitted photon, or SXB ratios, for four carefully selected spectral lines; these data will allow the determination of impurity influx from tungsten facing surfaces. For the range of densities of importance in the edge region of a tokamak reactor, these SXB ratios are found to be nearly independent of electron density but vary significantly with electron temperature.

  4. Dissociative ionization of sodium molecules via repulsive Rydberg states

    NASA Astrophysics Data System (ADS)

    Chen, Hong

    In this thesis, an investigation of two color resonance multiphoton ionization (REMPI) and fragmentation processes in Na2 has been performed in combination with Linear Time-of-Flight Mass Spectrometry technique. The ionization and dissociative ionizations channels in the energy range up to 2500cm -1 above the dissociative ionization threshold into Na(3s)+Na ++e have been studied. After a mild supersonic expansion from the beam source, neutral sodium dimers in the ground state have been produced. Two tunable, pulsed lasers excite Na2 molecules via the intermediate A1S+u state to a single ro-vibrational level of the second intermediate 21pig state. Following absorption of a third photon, the total energy is above the dissociation limit into Na(3s) + Na+ + e. Typically, a small portion of atomic ions is produced under our experimental conditions. By varying the total available energy below and through the doubly excited states correlating with the Na(3p)+Na(4s) atom pair, there is no evidence that the doubly excited states positioned in the ionic continuum get involved. By calculation of the expected transition probabilities for all possible channels which can decay directly and indirectly into atomic ions, I find that direct dissociative ionization via 12S+u is impossible. The transition probabilities for dissociative ionization via the repulsive Rydberg states with principal quantum numbers n from 5˜12 converging toward the 12S+u state are three to four orders of magnitude larger than those for direct ionization into the continuum of the X2S+g ground state. These repulsive Rydberg states are much more likely to play a role in the photo-ionization through the intermediate 21Pg state. A semi-classical model which was originally developed for negative ion dissociative attachment (O'MAL'67) describes how dissociative ionization occurs along the repulsive Rydberg states. Its prediction concerning the ratio of atomic to molecular ion production as a function of initial

  5. Ionization and dissociation dynamics of molecules in strong laser fields

    NASA Astrophysics Data System (ADS)

    Lai, Wei

    The fast advancement of ultrashort-pulsed high-intensity laser technology allows for generating an electric field equivalent to the Coulomb field inside an atom or a molecule (e.g., EC=5.14x109 V/cm at the 1s orbit radius a0=0.0529 nm of the hydrogen atom, which corresponds to an intensity of 3.54x1016 W/cm2). Atoms and molecules exposed in such a field will easily be ionized, as the external field is strong enough to remove the electrons from the core. This is usually referred to "strong field". Strong fields provide a new tool for studying the interaction of atoms and molecules with light in the nonlinear nonperturbative regime. During the past three decades, significant progress has been made in the strong field science. Today, most phenomena involving atoms in strong fields have been relatively well understood by the single-active-electron (SAE) approximation. However, the interpretation of these responses in molecules has encountered great difficulties. Not like atoms that only undergo excitation and ionization, various dissociation channels accompanying excitation and ionization can occur in molecules during the laser pulse interaction, which imparts further complexity to the study of molecules in strong fields. Previous studies have shown that molecules can behave significantly different from rare gas atoms in phenomena as simple as single and double ionization. Molecular dissociation following ionization also presents challenges in strong fields compared to what we have learned in the weak-field regime. This dissertation focuses on experimental studies on ionization and dissociation of some commonly-seen small molecules in strong laser fields. Previous work of molecules in strong fields will be briefly reviewed, particularly on some open questions about multiple dissociation channels, nonsequential double ionization, enhanced ionization and molecular alignment. The identification of various molecular dissociation channels by recent experimental technical

  6. Control of ionization and dissociation by optical pulse trains.

    PubMed

    Kirrander, A; Jungen, Ch; Fielding, H H

    2010-08-21

    Ever since the first lasers were built over 40 years ago, chemists and physicists have been attempting to exploit them as tools for controlling the outcome of chemical reactions. Over the last decade this dream has become a reality. The most successful approaches have employed learning algorithms to shape femtosecond laser pulses; however, in these experiments, the laser light effectively learns for itself what pulse shape is required to generate a specific product and it is not always easy to unravel the underlying physics of the control process. In this theoretical investigation we unravel the mechanism of ionisation/dissociation control in the prototypical H(2) molecule. We track the excited state molecular dynamics from the moment of interaction with the laser field to ionization and dissociation, and determine how sequences of carefully tuned laser pulses are able to change the ionization/dissociation branching ratio. PMID:20532353

  7. Specific fragmentation of the K-shell excited/ionized pyridine derivatives studied by electron impact: 2-, 3- and 4-methylpyridine.

    PubMed

    Sakai, Masamichi; Okada, Kazumasa; Ohno, Keiichi; Tabayashi, Kiyohiko

    2010-03-01

    Fragmentation of the pyridine ring upon K-shell excitation/ionization has been studied with gaseous 2-, 3- and 4-methylpyridine by the electron-impact method. Ab initio molecular orbital (MO) calculations were also carried out to explore electronic states correlating with specific fragments. Some specific fragmentation channels were identified from the ionic fragments enhanced characteristically at the N 1s edge. Yields of the C(2)HN(+) and C(5)H(5)(+)/C(5)H(6)(+) ions show that the fission of the N-C2 and C4-C5/C5-C6 bonds of the ring is likely to occur after the N 1s excitation and ionization. Ab initio MO calculations for the 2-methylpyridine molecule indicate that the dissociation channels to produce these ions are only accessible through the excited states of the parent molecular dication, which can be formed by Auger decays after the N 1s ionization. Fragment ions via hydrogen rearrangement are produced as well, but the rearrangement is not a phenomenon specific to the K-shell excitation/ionization. PMID:20166104

  8. Production of metastable Ar[sup +] ions by electron-impact ionization of Ar measured by translational-energy spectroscopy

    SciTech Connect

    Kamber, E.Y. ); Enos, C.S.; Brenton, A.G. )

    1993-07-01

    The translational-energy-spectroscopy technique has been used to measure the apparent ionization-excitation functions for the metastable states 3 [sup 4]D, 3[ital d] [sup 4]F, 3[ital d] [sup 2]F, and 3[ital d][prime] [sup 2][ital F] of an Ar[sup +] ion beam extracted from an electron-impact ion source. The initial states were identified from the measured energy loss in the translational-energy spectra for single-electron stripping from ground-state and metastable Ar[sup +] ions in collisions with O[sub 2]. This technique provides an alternative method of selectivity in the study of electron-impact ionization and excitation processes.

  9. Ionization cross-sections for the production of positive ions from H2O by electron impact

    NASA Technical Reports Server (NTRS)

    Rao, M. V. V. S.; Iga, I.; Srivastava, S. K.

    1995-01-01

    Water is present in the atmospheres of 6 of the 9 planets. Cross section values for the direct and partial ionization of H2O by electron impact have been measured and compared with previously published data. The present measurements have been carried out from thresholds to 1 KeV by utilizing a crossed electron beam and molecular beam collision geometry and an improved ion extraction technique.

  10. Importance of the recoil contribution in Two Step 2 mechanism for the electron impact double ionization process

    NASA Astrophysics Data System (ADS)

    Li, C.; Staicu Casagrande, E. M.; Lahmam-Bennani, A.

    2014-04-01

    The second order, Two-Step-2 (TS2) mechanism for electron impact double ionization (DI) of various targets at intermediate incident energy is investigated based on a kinematical analysis which assumes the DI to result from two successive (e,2e) single ionization (SI) events. The results show that under the present kinematics, the inclusion of the recoil scattering in each of these (e,2e)-SI steps (in previous studies only the binary scattering was considered) allows a more detailed understanding of the various peaks observed in the experimental angular distributions of the ejected electrons in both (e,3-1e) and (e,3e) experiments.

  11. Nuclear-Electronic Coherence in Strong-Field Dissociative Ionization

    NASA Astrophysics Data System (ADS)

    Yu, Youliang; Wang, Yujun; Zeng, Shuo; Esry, B. D.

    2015-05-01

    In strong-field dissociative ionization of molecules, the ionization step is usually modeled since direct calculation is very challenging. In most of the models used to date, ionization is assumed to occur at several well-defined times accompanied by promotion of a nuclear wave packet to the ionic Born-Oppenheimer potential. Whether these nuclear wave packets should add coherently or incoherently in general is an open question. To answer it, we solve the time-dependent Schrödinger equation for one-dimensional H2+,where ionization is included naturally, and compare the observables, such as the kinetic energy release spectrum, with those from an ionization model. We then examine the validity of such models in strong-field dissociative ionization of H2+with reduced dimensionality. We do not, however, expect this physics to depend sensitively on the dimensionality. Supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy.

  12. Influence of Electron-Impact Multiple Ionization on Equilibrium and Dynamic Charge State Distributions: A Case Study Using Iron

    NASA Astrophysics Data System (ADS)

    Hahn, M.; Savin, D. W.

    2015-02-01

    We describe the influence of electron-impact multiple ionization (EIMI) on the ionization balance of collisionally ionized plasmas. Previous ionization balance calculations have largely neglected EIMI. Here, EIMI cross-section data are incorporated into calculations of both equilibrium and non-equilibrium charge-state distributions (CSDs). For equilibrium CSDs, we find that EIMI has only a small effect and can usually be ignored. However, for non-equilibrium plasmas the influence of EIMI can be important. In particular, we find that for plasmas in which the temperature oscillates there are significant differences in the CSD when including versus neglecting EIMI. These results have implications for modeling and spectroscopy of impulsively heated plasmas, such as nanoflare heating of the solar corona.

  13. Electron-impact ionization cross sections out of the ground and 6P2 excited states of cesium

    NASA Astrophysics Data System (ADS)

    Łukomski, M.; Sutton, S.; Kedzierski, W.; Reddish, T. J.; Bartschat, K.; Bartlett, P. L.; Bray, I.; Stelbovics, A. T.; McConkey, J. W.

    2006-09-01

    An atom trapping technique for determining absolute, total ionization cross sections (TICS) out of an excited atom is presented. The unique feature of our method is in utilizing Doppler cooling of neutral atoms to determine ionization cross sections. This fluorescence-monitoring experiment, which is a variant of the “trap loss” technique, has enabled us to obtain the experimental electron impact ionization cross sections out of the Cs 6P3/22 state between 7eV and 400eV . CCC, RMPS, and Born theoretical results are also presented for both the ground and excited states of cesium and rubidium. In the low energy region (<11eV) where best agreement between these excited state measurements and theory might be expected, a discrepancy of approximately a factor of five is observed. Above this energy there are significant contributions to the TICS from both autoionization and multiple ionization.

  14. INFLUENCE OF ELECTRON-IMPACT MULTIPLE IONIZATION ON EQUILIBRIUM AND DYNAMIC CHARGE STATE DISTRIBUTIONS: A CASE STUDY USING IRON

    SciTech Connect

    Hahn, M.; Savin, D. W.

    2015-02-10

    We describe the influence of electron-impact multiple ionization (EIMI) on the ionization balance of collisionally ionized plasmas. Previous ionization balance calculations have largely neglected EIMI. Here, EIMI cross-section data are incorporated into calculations of both equilibrium and non-equilibrium charge-state distributions (CSDs). For equilibrium CSDs, we find that EIMI has only a small effect and can usually be ignored. However, for non-equilibrium plasmas the influence of EIMI can be important. In particular, we find that for plasmas in which the temperature oscillates there are significant differences in the CSD when including versus neglecting EIMI. These results have implications for modeling and spectroscopy of impulsively heated plasmas, such as nanoflare heating of the solar corona.

  15. CORRIGENDUM: Corrections to the following three papers pertaining to electron impact ionization efficiency curves calculated using the BEB model for molecules containing third and fourth row atoms

    NASA Astrophysics Data System (ADS)

    Vallance, Claire; Harland, Peter W.

    2005-04-01

    Absolute electron impact ionization cross sections for CH3X, where X = H, F, Cl, Br, and I Claire Vallance et al 1997 J. Phys. B: At. Mol. Opt. Phys. 30 2465 2475 Absolute electron-impact ionization cross sections for a range of C1 to C5 chlorocarbons James E Hudson et al 2001 J. Phys. B: At. Mol. Opt. Phys. 34 3025 3039 Absolute electron impact ionization cross-sections for CO, CO2, OCS and CS2 James E Hudson et al 2004 J. Phys. B: At. Mol. Opt. Phys. 37 445 455 We have recently re-examined some published binary-encounter Bethe (BEB) calculations on the electron impact ionization cross sections for halogenated hydrocarbons and sulfur-containing molecules, and found a discrepancy with our earlier results. Please see the PDF file for full details.

  16. Nonthermal rotational distribution of CO/A 1Pi/ fragments produced by dissociative excitation of CO2 by electron impact. [in Mars atmosphere

    NASA Technical Reports Server (NTRS)

    Mumma, M. J.; Stone, E. J.; Zipf, E. C.

    1975-01-01

    Measurements were made of the rotational profiles of specific bands of the CO fourth-positive group (4PG). The CO 4PG bands were excited by electron impact dissociative excitation of CO2. The results are applicable to analysis of the Mariner observations of the CO 4PG in the dayglow of Mars. The results indicate that dissociative excitation of CO2 by electron impact leads to CO(A 1Pi) fragments with a rotational distribution that is highly nonthermal. The parent CO2 temperature was about 300 K in the experiment, while the fragment CO(A 1Pi) showed emission band profiles consistent with a rotational temperature greater than about 1500 K. Laboratory measurement of the reduced transmission of the hot bands by thermal CO appears to be the most direct way of determining the column density responsible for the CO(v',0) absorption of Mars.

  17. Experimental and theoretical triple-differential cross sections for tetrahydrofuran ionized by low-energy 26-eV-electron impact

    NASA Astrophysics Data System (ADS)

    Ali, Esam; Ren, XueGuang; Dorn, Alexander; Ning, Chuangang; Colgan, James; Madison, Don

    2016-06-01

    We report an experimental and theoretical study of low-energy electron-impact ionization of tetrahydrofuran, which is a molecule of biological interest. The experiments were performed using an advanced reaction microscope specially built for electron-impact ionization studies. The theoretical calculations were performed within the molecular three-body distorted-wave model. Reasonably good agreement is found between experiment and theory.

  18. Plasma effect on fast-electron-impact-ionization from 2p state of hydrogen-like ions

    SciTech Connect

    Qi, Y. Y.; Ning, L. N.; Wang, J. G.; Qu, Y. Z.

    2013-12-15

    Plasma effects on the high-energy electron-impact ionization process from 2p orbital of Hydrogen-like ions embedded in weakly coupled plasmas are investigated in the first Born approximation. The plasma screening of the Coulomb interaction between charged particles is represented by the Debye Hückel model. The screening of Coulomb interactions decreases the ionization energies and varies the wave functions for not only the bound orbital but also the continuum; the number of the summation for the angular-momentum states in the generalized oscillator strength densities is reduced with the plasma screening stronger when the ratio of ε/I{sub 2p} (I{sub 2p} is the ionization energy of 2p state and ε is the energy of the continuum electron) is kept, and then the contribution from the lower-angular-momentum states dominates the generalized oscillator strength densities, so the threshold phenomenon in the generalized oscillator strength densities and the double differential cross sections are remarkable: The accessional minima, the outstanding enhancement, and the resonance peaks emerge a certain energy region, whose energy position and width are related to the vicinity between δ and the critical value δ{sub nl}{sup c}, corresponding to the special plasma condition when the bound state |nl just enters the continuum; the multiple virtual-state enhancement and the multiple shape resonances in a certain energy domain also appear in the single differential cross section whenever the plasma screening parameter passes through a critical value δ{sub nl}{sup c}, which is similar to the photo-ionization process but different from it, where the dipole transition only happens, but multi-pole transition will occur in the electron-impact ionization process, so its multiple virtual-state enhancements and the multiple shape resonances appear more frequently than the photo-ionization process.

  19. Collision-induced dissociation reactions and pulsed field ionization photoelectron

    SciTech Connect

    Stimson, S.

    1999-02-12

    This report summarized the four parts of the research study and describes the general conclusions. Individual chapters have been removed for separate processing. The chapter titles are: A study of the dissociation of CH{sub 3}SH{sup +} by collisional activation: Observation of non-statistical behavior; High resolution vacuum ultraviolet pulsed field ionization photoelectron band for OCS{sup +}(X{sup 2}{Pi}): An experimental and theoretical study; Rotationally resolved pulsed field ionization photoelectron bands of H{sub 2}{sup +} ({Chi}{sup 2}{Sigma}{sup +}{sub g}, v{sup +} = 0--18); and Rotationally resolved pulsed field ionization photoelectron bands of HD{sup +} ({Chi}{sup 2}{Sigma}{sup +}, v{sup +} = 0--21).

  20. Isomer and Fluorination Effects among Fluorine Substituted Hydrocarbon C3/C4 Molecules in Electron Impact Ionization

    NASA Astrophysics Data System (ADS)

    Patel, U. R.; Joshipura, K. N.

    2015-05-01

    Electron collision processes are very important in both man-made and natural plasmas, for determining the energy balances and transport properties of electrons. Electron -molecule scattering leading to ionization represents one of the most fundamental processes in collision physics. In the gas phase, the total efficiency of the process is described by the absolute total electron impact ionization cross section. Carbon based materials are some of the widely used materials for a divertor plate and magnetically confined fusion devices. In the ``ITER,'' it is very important for steady state operation to have an estimate of the lifetime of carbon plasma facing components. Apart from fusion plasma relevance, the present theoretical study is very important in modeling and controlling other electron assisted processes in many areas. Hydrocarbons play an important role for plasma diagnostics as impurities in the Tokamak fusion divertor, as seed gases for the production of radicals and ions in low temperature plasma processing. Fluorine substituted hydrocarbons (perfluorocarbons) are important as reactants in plasma assisted fabrication processes. In the present work, we have calculated total ionization cross sections Qion for C3/C4 Hydrocarbon isomers by electron impact, and comparisons are made mutually to observe isomer effect. Comparisons are also made by substituting H atom by F atom and revealing fluorination effect. The present calculations are quite significant owing to the lack of experimental data, with just an isolated previous theoretical work in some cases.

  1. STORAGE RING MEASUREMENT OF ELECTRON IMPACT IONIZATION FOR Mg{sup 7+} FORMING Mg{sup 8+}

    SciTech Connect

    Hahn, M.; Lestinsky, M.; Novotny, O.; Savin, D. W.; Bernhardt, D.; Mueller, A.; Schippers, S.; Wolf, A.

    2010-04-01

    We report electron impact ionization cross section measurements for Mg{sup 7+} forming Mg{sup 8+} at center of mass energies from approximately 200 eV to 2000 eV. The experimental work was performed using the heavy-ion storage ring TSR located at the Max-Planck-Institut fuer Kernphysik in Heidelberg, Germany. We find good agreement with distorted wave calculations using both the GIPPER code of the Los Alamos Atomic Physics Code suite and using the Flexible Atomic Code.

  2. Time-dependent close-coupling studies of the electron-impact ionization of excited-state helium

    SciTech Connect

    Colgan, J.; Pindzola, M. S.

    2002-12-01

    The time-dependent close-coupling theory is applied to the study of the electron-impact ionization of helium from the excited (1s2s) configuration. Calculations are made in an effort to resolve the discrepancy between theoretical calculations and existing experimental measurements for this cross section. We find good agreement with the existing convergent close-coupling calculations of Bray and Fursa [J. Phys. B 28, L197 (1995)], but are in substantial disagreement with the experimental measurements of this quantity by Dixon et al. [J. Phys. B 9, 2617 (1976)].

  3. Calculation of electron-impact ionization using the J-matrix method

    SciTech Connect

    Konovalov, D. A.; Bray, I.

    2010-08-15

    The J-matrix approach to electron-atom scattering is applied to ionization processes. We consider the Temkin-Poet model of e-H ionization. Convergence issues are studied with greater detail than previously possible using other close-coupling methods. The numerical strengths of the technique are emphasized with the long-term goal of application to ionization-plus-excitation processes.

  4. Near-threshold electron-impact doubly differential cross sections for the ionization of argon and krypton

    SciTech Connect

    Yates, Brent R.; Khakoo, Murtadha A.

    2011-04-15

    We present normalized doubly differential cross sections (DDCS's) for the near-threshold, electron-impact single ionization of argon and krypton, similar to those taken earlier for Ne and Xe [Yates et al., J. Phys. B 42, 095206 (2009)]. The Ar measurements were taken at incident energies of 17, 18, 20, and 30 eV while the Kr measurements were taken at 15, 16, 17.5, and 20 eV. The DDCS scattering angles range from 15 deg. to 120 deg. The differential data are initially normalized to available experimental cross sections for excitation of the ground np{sup 6} to the np{sup 5}(n+1)s excited states of the noble gas and, after integration, to well-established experimental total ionization cross sections of Rapp and Englander-Golden [J. Chem. Phys. 43, 1464 (1965)].

  5. Deep minimum in the Coulomb-Born TDCS for inner-shell ionization of carbon by electron impact

    NASA Astrophysics Data System (ADS)

    Ward, S. J.; Macek, J. H.

    2013-09-01

    Recently, a minimum in the TDCS of electron impact ionization of helium has been explained in terms of a vortex. We have determined the kinematics to obtain a deep minimum due to a vortex in the TDCS for K shell ionization of carbon by electron impact using the Coulomb-Born (CB1) approximation. The deep minimum occurs at an angle of the ejected electron of 239° for an incident energy of 1801 . 2 eV , a scattering angle of 4°, and energy of the ejected electron of 5 . 5 eV . At the angle of the minimum, both the real and imaginary parts of the T-matrix are zero. The integral of the velocity field around a closed path encircling the vortex position is 2 π. Following the treatment of Ref., we decomposed both the Born (B1) and the CB1 T-matrix into their multipole components. The l = 1 , m = +/- 1 CB1 multipole components are important in determining the shape of the CB1 angular distribution. S. J. W. and J. H. M. acknowledge support from NSF under grant no. PHYS-0968638 and from D.O.E. under grant number DE-FG02-02ER15283, respectively.

  6. Electron-impact total ionization cross sections of DNA sugar-phosphate backbone and an additivity principle

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Dateo, Christopher E.

    2005-01-01

    The improved binary-encounter dipole (iBED) model [W.M. Huo, Phys. Rev. A64, 042719-1 (2001)l is used to study the total ionization cross sections of the DNA sugar-phosphate backbone by electron impact. Calculations using neutral fragments 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%. The result implies that certain properties of the-DNA, like the total singly ionization cross section, are localized properties and a building-up or additivity principle may apply. This allows us to obtain accurate properties of larger molecular systems built up from the results of smaller subsystem fragments. Calculations are underway using a negatively charged sugar-phosphate backbone with a metal counter-ion.

  7. Photoinduced ionization and dissociation of aniline-(methanol)n clusters

    NASA Astrophysics Data System (ADS)

    Park, Hye Sun; Nam, Sang Hwan; Song, Jae Kyu; Park, Seung Min

    2007-04-01

    A linear tandem-type time-of-flight mass spectrometer was employed to study unimolecular dissociation of metastable aniline+-(methanol)n (An+-(CH3OH)n, n = 2-9) cluster cations formed by two-photon ionization of neutral clusters. The dominant dissociation channel was to liberate a single methanol molecule, namely, An+-(CH3OH)n --> An+-(CH3OH)n-1 + CH3OH. The decay time constant of the ions ranged from 65 to 460 [mu]s and turned out to be highly dependent on the cluster size. Also, hydrogen transfer mechanism in the formation of An+-(CH3OH)nH was examined by analyzing experimental results from isotopomers, such as deuterated An-d7+-(CH3OD) and An-d7+-(CD3OD) cluster ions. Density functional theory calculations were carried out to obtain optimized structures for neutral and ionic clusters and to support mechanisms related to the hydrogen transfer and unimolecular dissociation reaction.

  8. STORAGE RING CROSS-SECTION MEASUREMENTS FOR ELECTRON IMPACT SINGLE AND DOUBLE IONIZATION OF Fe{sup 9+} AND SINGLE IONIZATION OF Fe{sup 10+}

    SciTech Connect

    Hahn, M.; Novotny, O.; Savin, D. W.; Becker, A.; Grieser, M.; Krantz, C.; Wolf, A.; Lestinsky, M.; Repnow, R.; Mueller, A.; Schippers, S.; Spruck, K.

    2012-11-20

    We have measured electron impact ionization from the ground state of Fe{sup 9+} and Fe{sup 10+} over the relative electron-ion collision energy ranges 200-1900 eV and 250-1800 eV, respectively. The ions were confined in an ion storage ring long enough for essentially all metastable levels to radiatively relax to the ground state. For single ionization, we find a number of discrepancies between the existing theoretical cross sections and our results. The calculations appear to neglect some excitation-autoionization (EA) channels, particularly from n = 3 to n' excitations, which are important near threshold, and those from n = 2 {yields} 3 excitations, which contribute at about 650 eV. Conversely, at higher energies the calculations appear to overestimate the importance of EA channels due to excitation into levels where n {>=} 4. The resulting experimental rate coefficients agree with the most recent theory for Fe{sup 9+} to within 16% and for Fe{sup 10+} to within 19% at temperatures where these ions are predicted to form in collisional ionization equilibrium. We have also measured double ionization of Fe{sup 9+} forming Fe{sup 11+} in the energy range 450-3000 eV and found that although there is an appreciable cross section for direct double ionization, the dominant mechanism appears to be through direct ionization of an inner shell electron producing an excited state that subsequently stabilizes through autoionization.

  9. A Universal model for electron impact ionization of K, L and M-shells.

    NASA Astrophysics Data System (ADS)

    Bary Malik, Fazley; Haque, A. K. F.; Uddin, M. A.; Basak, A. K.; Saha, B. C.; Karim, K. R.

    2007-06-01

    A modified version of the original Kolbenstvedt model, which has its roots in quantum electrodynamical description of electron-electron scattering, will be presented. This modified model describes reasonably well cross sections of K-shell ionization of H, He, Li, C, N, O, Mg, Si, P and S, L-shell ionization of Ag, Sn, Ba, Ho, Ta, Au, Pb, Bi and U, M-shell ionization of Pb, Bi and U, from threshold to a few GeV incident energy. The same model with slight modification to account for the ionic charge is also applicable to ionic targets such as Ne^8+, Mo^41+, U^82+ from threshold to a few MeV incident energy. Experimentally observed increase of the cross section at high energies seems to be a consequence of the Møller interaction between two interacting electrons.

  10. The study of ionization by electron impact of a substance simulating spent nuclear fuel components

    NASA Astrophysics Data System (ADS)

    Antonov, N. N.; Bochkarev, E. I.; Gavrikov, A. V.; Samokhin, A. A.; Smirnov, V. P.

    2015-11-01

    Plasma sources of model substances are necessary to solve problems associated with development of the spent nuclear fuel (SNF) plasma separation method. Lead was chosen to simulate kinetic and dynamic properties of the heavy SNF components. In this paper we present the results of a study of a lead vapor discharge with a lead concentration of 1012-1013 cm-3. Ionization was carried out by an electron beam (with energy of up to 500 eV per electron) inside a centimeter gap between planar electrodes. The discharge was numerically modeled using the hydrodynamic and single-particle approximation. Current-voltage characteristics and single ionization efficiency were obtained as functions of the vapors concentration and thermoelectric current. An ion current of hundreds of microamperes at the ionization efficiency near tenths of a percent was experimentally obtained. These results are in good agreement with our model.

  11. Flow injection of liquid samples to a mass spectrometer with ionization under vacuum conditions: a combined ion source for single-photon and electron impact ionization.

    PubMed

    Schepler, Claudia; Sklorz, Martin; Passig, Johannes; Famiglini, Giorgio; Cappiello, Achille; Zimmermann, Ralf

    2013-09-01

    Electrospray ionization (ESI), atmospheric pressure chemical ionization (APCI), and atmospheric pressure photo-ionization (APPI) are the most important techniques for the ionization of liquid samples. However, working under atmospheric pressure conditions, all these techniques involve some chemical rather than purely physical processes, and therefore, side reactions often yield to matrix-dependent ionization efficiencies. Here, a system is presented that combines both soft single-photon ionization (SPI) and hard 70 eV electron impact ionization (EI) of dissolved compounds under vacuum conditions. A quadrupole mass spectrometer was modified to enable direct EI, a technique developed by Cappiello et al. to obtain library-searchable EI mass spectra as well as soft SPI mass spectra of sample solutions. An electron beam-pumped rare gas excimer lamp working at 126 nm was used as well as a focusable vacuum UV light source for single-photon ionization. Both techniques, EI and SPI, were applied successfully for flow injection experiments providing library-matchable EI fragment mass spectra and soft SPI mass spectra, showing dominant signals for the molecular ion. Four model compounds were analyzed: hexadecane, propofol, chlorpropham, and eugenol, with detection limits in the picomolar range. This novel combination of EI and SPI promises great analytical benefits, thanks to the possibility of combining database alignment for EI data and molecular mass information provided by SPI. Possible applications for the presented ionization technology system are a matrix-effect-free detection and a rapid screening of different complex mixtures without time-consuming sample preparation or separation techniques (e.g., for analysis of reaction solutions in combinatorial chemistry) or a switchable hard (EI) and soft (SPI) MS method as detection step for liquid chromatography. PMID:23812882

  12. Vacuum ultraviolet studies of electron impact of helium: Excitation of He n P Rydberg series and ionization-excitation of He nl Rydberg series

    SciTech Connect

    Shemansky, D.E.; Hall, D.T.; Ajello, J.M.; Franklin, B.

    1985-09-15

    Laboratory measurements of the electron excitation cross sections of emission in the He Rydberg series (1sS S-1snp P) for n = 2,3,4 have been obtained. The cross sections were estimated by two methods: (1) analysis of calibrated laboratory spectra placed on an absolute scale using the H Ly dissociative excitation standard and (2) analysis of relative cross section data using a modified Born approximation. A new method has been developed for the application of the Bethe-Born approximation using experimental relative excitation functions that does not require extrapolation in a Fano plot in the determination of the absolute cross section. The two methods agree to within 3% for the 58.4 nm line when allowance is made for cascade transitions. We find the direct excitation cross sections at 200 eV for the n = 2,3,4 members of the published electron impact experimental measurements of the two electron process of ionization-excitation impact are generally in agreement, especially on the energy dependence of excitation functions, but show significant differences with theoretical calculations.

  13. Absolute effective cross sections of ionization of adenine and guanine molecules by electron impact

    NASA Astrophysics Data System (ADS)

    Shafranyosh, I. I.; Svida, Yu. Yu.; Sukhoviya, M. I.; Shafranyosh, M. I.; Minaev, B. F.; Baryshnikov, G. V.; Minaeva, V. A.

    2015-10-01

    Effective cross sections of the formation of positive ions of nitrous nucleic acids of adenine and guanine are determined by the crossed electron and molecular beam method in the energy interval from the threshold to 200 eV. It is found that the maximal value of the total cross section of adenine ionization is attained at an energy of 90 eV and is equal to (2.8 ± 0.6) × 10-15 cm2. The maximal value of the total cross section of guanine ionization is equal to (3.2 ± 0.7) × 10-15 cm2 and is observed at an energy of 88 eV. The energy ionization thresholds are determined, which amount to (8.8 ± 0.2) eV for adenine and to (8.3 ± 0.2) eV for guanine. The adenine and guanine mass spectra are measured. The absolute values of partial ionization cross sections of adenine and guanine molecules are determined.

  14. Electron impact ionization in the Martian atmosphere: Interplay between scattering and crustal magnetic field effects

    NASA Astrophysics Data System (ADS)

    Lillis, Robert J.; Fang, Xiaohua

    2015-07-01

    Precipitating electrons are typically the dominant source of energy input into Mars' nighttime upper atmosphere, with consequences for atmospheric and ionospheric structure, composition, chemistry, and electrodynamics. Mars' spatially heterogeneous crustal magnetic fields affect the fluxes of precipitating electrons, via both the magnetic mirror force and Gauss' law of conservation of magnetic flux. We use a kinetic electron transport model to examine ionization rate profiles that result from the combination of these magnetic effects and elastic and inelastic scattering by atmospheric neutrals. Specifically, we calculate ionization rates as a function of altitude, crustal magnetic field strength, and the initial energy and pitch angle of the precipitating electrons, covering the relevant ranges of these parameters. Several complex behaviors are exhibited, including bifurcating ionization peaks with distinct characteristics and energy-dependent and crustal field strength-dependent increases in ionization with decreasing pitch angle. Elucidating such behavior is important for understanding the effect of Mars' unique crustal fields on the Mars upper atmosphere and ionosphere, both to predict the consequences of measured electron precipitation and to enable, for the first time, downward coupling of global plasma models with thermosphere-ionosphere models.

  15. Use of Relativistic Effective Core Potentials in the Calculation of Electron-Impact Ionization Cross Sections

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Kim, Yong-Ki

    1999-01-01

    Based on the Binary-Encounter-Bethe (BEB) model, the advantage of using relativistic effective core potentials (RECP) in the calculation of total ionization cross sections of heavy atoms or molecules containing heavy atoms is discussed. Numerical examples for Ar, Kr, Xe, and WF6 are presented.

  16. Multiple ionization of helium and krypton by electron impact close to threshold: appearance energies and Wannier exponents

    NASA Astrophysics Data System (ADS)

    Denifl, S.; Gstir, B.; Hanel, G.; Feketeova, L.; Matejcik, S.; Becker, K.; Stamatovic, A.; Scheier, P.; Märk, T. D.

    2002-11-01

    We determined appearance energy (AE) values AE(Xn+/X) for the formation of singly (He+) and doubly charged (He2+) He ions and multiply charged Kr ions Krn+ up to n = 6 following electron impact on He and Kr atoms using a high-resolution electron impact ionization mass spectrometer. The data analysis employs an iterative, non-linear least-squares fitting routine, the Marquart-Levenberg algorithm, in conjunction with either a 2-function or a 3-function fit based on a power threshold law. This allows us to extract the relevant AEs and also the corresponding exponents for a Wannier-type power law from the measured near-threshold data. The values of the AEs determined in this work are compared with other available experimental and with spectroscopic AE values and the extracted exponents p are compared with other available experimental data and with the predictions of the various Wannier-type power law models. One observation is particularly noteworthy, namely the fact that none of the available experimental data seem to support the large values of 'p' predicted by the Wannier-Geltman and the generalized Wannier law for n > 3.

  17. Electron impact multiple ionization of neon, argon and xenon atoms close to threshold: appearance energies and Wannier exponents

    NASA Astrophysics Data System (ADS)

    Gstir, B.; Denifl, S.; Hanel, G.; Rümmele, M.; Fiegele, T.; Cicman, P.; Stano, M.; Matejcik, S.; Scheier, P.; Becker, K.; Stamatovic, A.; Märk, T. D.

    2002-07-01

    We report the results of the experimental determination of the appearance energy values AE(Xn + /X) for the formation of multiply charged Ne, Ar and Xe ions up to n = 4 (Ne), n = 6 (Ar) and n = 8 (Xe) following electron impact on Ne, Ar and Xe atoms using a dedicated high-resolution electron impact ionization mass spectrometer. The data analysis uses the Marquart-Levenberg algorithm, which is an iterative, nonlinear least-squares-fitting routine, in conjunction with either a two-function or a three-function fit based on a power threshold law. This allows us to extract the relevant AEs and corresponding exponents for a Wannier-type power law from the measured near-threshold data. The values of the AEs determined in this work are compared with other available experimental and spectroscopic values of the AEs and the extracted exponents are compared with other available experimental data and with the predictions of the various Wannier-type power law models.

  18. Effect of a vortex in the triply differential cross section for electron-impact K -shell ionization of carbon

    NASA Astrophysics Data System (ADS)

    Ward, S. J.; Macek, J. H.

    2014-12-01

    Vortices are an inherent property of the velocity fields of complex, time-dependent, Schrödinger wave functions ψ occurring where both the real and the imaginary parts of ψ vanish. They have been known since the early work of Dirac on magnetic monopoles and have frequently been studied theoretically. The possibility of observing them by exploiting an "imaging theorem" that relates atomic wave functions to measured electron momentum distributions has recently been proposed. Using the Coulomb-Born approximation, we examine ionization of a K -shell electron of a model carbon atom by fast electron impact. For an incident electron energy of 1801.2 eV and a scattering angle of 4∘, we find a vortex in the velocity field associated with a zero in the ionization T -matrix element and hence in the triply differential cross section, and we obtain a segment of the vortex line. Angular momentum transfer is essential to produce the vortex in the velocity field and the corresponding zero in the ionization T -matrix element and in the triply differential cross section.

  19. Effect of the Mo/ller interaction on electron-impact ionization of high-Z hydrogenlike ions

    NASA Astrophysics Data System (ADS)

    Moores, D. L.; Reed, K. J.

    1995-01-01

    We have investigated the effects of the Mo/ller interaction in relativistic distorted-wave calculations of cross sections for electron-impact ionization of high-Z hydrogenlike ions. We found that the Mo/ller interaction significantly increases the cross section for hydrogenlike uranium, and brings our calculated results into very good agreement with experimental results reported by Marrs, Elliott, and Knapp [Phys. Rev. Lett. 72, 4082 (1994)]. We found similar increases in the cross sections for other hydrogenlike ions. Our results also show that these effects become important at much lower collision energy than previously reported [D. L. Moores and M. S. Pindzola, Phys. Rev. A 41, 3603 (1990)]. With the Mo/ller interaction included, our cross sections for these ions are in good agreement with preliminary results obtained in recent experiments on the electron-beam ion trap (EBIT).

  20. Effect of the Moller interaction on electron-impact ionization of high-[ital Z] hydrogenlike ions

    SciTech Connect

    Moores, D.L. ); Reed, K.J. )

    1995-01-01

    We have investigated the effects of the Moller interaction in relativistic distorted-wave calculations of cross sections for electron-impact ionization of high-[ital Z] hydrogenlike ions. We found that the Moller interaction significantly increases the cross section for hydrogenlike uranium, and brings our calculated results into very good agreement with experimental results reported by Marrs, Elliott, and Knapp [Phys. Rev. Lett. [bold 72], 4082 (1994)]. We found similar increases in the cross sections for other hydrogenlike ions. Our results also show that these effects become important at much lower collision energy than previously reported [D. L. Moores and M. S. Pindzola, Phys. Rev. A [bold 41], 3603 (1990)]. With the Moller interaction included, our cross sections for these ions are in good agreement with preliminary results obtained in recent experiments on the electron-beam ion trap (EBIT).

  1. Electron-induced ionization and dissociative ionization of iron pentacarbonyl molecules

    NASA Astrophysics Data System (ADS)

    Lacko, Michal; Papp, Peter; Wnorowski, Karol; Matejčík, Štefan

    2015-03-01

    Electron ionization (EI) and dissociative ionization (DI) of Iron pentacarbonyl molecule (Fe(CO)5) was studied using a crossed molecular and electron beam mass spectrometry technique. Positive ions FeO(CO)+, FeC(CO)2+ and CO+ of Fe(CO)5 were detected for the first time. We have determined the experimental appearance energies of positive ions, the thresholds for dissociative reactions, the experimental bond dissociation energies for (CO)nFe+-CO bond breaks (for n = 4,..., 0) and their average value for Fe-C bond energy 1.25 eV in Fe(CO)5+. We have performed extensive density functional theory (DFT) studies of the ground states of neutral molecule and fragments 1 A1' Fe(CO)5, 3B1 Fe(CO)4, 3A1Fe(CO)3, 3∑g Fe(CO)2, 3 ∑FeCO as well as positive ions 2A1 Fe(CO)5+, 4A1 Fe(CO)4+, 4A1 Fe(CO)3+, 4∑g Fe(CO)2+ and 4 ∑ FeCO+. The structures and energies of the states have beendetermined and the calculated bond dissociation energies (BDEs) were compared with present experiments as well as with previous works. Contribution to the Topical Issue "Elementary Processes with Atoms and Molecules in Isolated and Aggregated States", edited by Friedrich Aumayr, Bratislav Marinkovic, Stefan Matejick, John Tanis and Kurt H. Becker.

  2. Dissociation of CH4 and CD4 by electron impact - Production of metastable and high-Rydberg hydrogen and carbon fragments

    NASA Technical Reports Server (NTRS)

    Finn, T. G.; Carnahan, B. L.; Wells, W. C.; Zipf, E. C.

    1975-01-01

    Production of hydrogen and carbon atoms in metastable and high-lying Rydberg states by electron-impact dissociation of methane and deuterated methane is investigated for incident electron energies ranging from threshold values to 300 eV. Threshold energies for five different processes resulting in metastable hydrogen and carbon atoms are determined in the energy range from 20 to 70 eV, and it is shown that metastable hydrogen atoms are produced in four of these collisional processes while metastable carbon atoms are produced in the other. The nature of each collisional process is described, differential cross sections are derived for the dissociative excitation of both types of atoms to metastable and high-Rydberg states at 100 eV, and the onset energy for UV photon production is measured. Much of the data is interpreted in terms of the ion core model suggested by Kupriyanov (1968) and developed by Freund (1971).

  3. Direct evidence of two interatomic relaxation mechanisms in argon dimers ionized by electron impact

    PubMed Central

    Ren, Xueguang; Jabbour Al Maalouf, Elias; Dorn, Alexander; Denifl, Stephan

    2016-01-01

    In weakly bound systems like liquids and clusters electronically excited states can relax in inter-particle reactions via the interplay of electronic and nuclear dynamics. Here we report on the identification of two prominent examples, interatomic Coulombic decay (ICD) and radiative charge transfer (RCT), which are induced in argon dimers by electron collisions. After initial ionization of one dimer constituent ICD and RCT lead to the ionization of its neighbour either by energy transfer to or by electron transfer from the neighbour, respectively. By full quintuple-coincidence measurements, we unambiguously identify ICD and RCT, and trace the relaxation dynamics as function of the collisional excited state energies. Such interatomic processes multiply the number of electrons and shift their energies down to the critical 1–10 eV range, which can efficiently cause chemical degradation of biomolecules. Therefore, the observed relaxation channels might contribute to cause efficient radiation damage in biological systems. PMID:27000407

  4. On a source of electron impact ionization in Io's upstream atmosphere

    NASA Astrophysics Data System (ADS)

    Shaposhnikov, V. E.; Zaitsev, V. V.; Rucker, H. O.; Litvinenko, G. V.; Konovalenko, A. A.

    2013-09-01

    A mechanism for the ionization of Io's atmosphere due to the moon's motion through the Jovian magnetic field is considered. Attention is paid to the important role of charge separation in the upstream part of Io's ionosphere and accumulation of electrons and positive ions on the low and top ionospheric boundaries which results in (a) the creation of longitudinal component (with respect to the Jovian magnetic field lines) of polarization electric field, (b) the driving of Bounemann plasma turbulence, and (c) the heating of electrons and the ionization of neutrals. Estimations show that the proposed mechanism can essentially heat the electrons and increase the electron density. The increase with the plasma density and the electron temperature can result in an ionospheric plasma distribution and overcomes the difficulty with generation of the most bright part of UV emission of the Io's equatorial spots.

  5. Relativistic calculations of excitation and ionization of highly charged ions by electron impact. Final technical report

    SciTech Connect

    Sampson, D.H.

    1992-04-15

    Our rapid relativistic atomic structure program and relativistic distorted-wave programs for excitation and ionization of highly charged ions were further improved. The generalized Briet interaction and other QED corrections were added to the atomic structure program, and the speed of the distorted-wave excitation program was increased by over an order of magnitude over what it was when our initial large-scale relativistic calculations of excitation of Ne-like ions were made. The improved programs were then used to calculate collision strengths for 330 transitions in F-like ions with 22 {le} Z {le} 92 and 248 transitions in Ni-like ions with 60 {le} Z {le} 92. We expanded the relativistic collision program to include an option to use atomic structure data by the well-known multi-configuration Dirac-Fock (MCDF) program of Grant and A coworkers. This was used in calculating collision strengths for the 45 {Delta}n = 0 transitions with n=2 in Be-like ions with 8 {le} Z {le} 92. This relativistic collision strength program was also extended to include an option to include the generalized Breis interaction in the scattering matrix elements and the importance of this for He-like, He-like and Li-like ions with Z = 26, 54 and 92 was studied. The factorization method was applied to ionization. Regardless of the complexity of the ion the ionization cross sections could be written as a sum of the products of a readily calculated coefficient that depends only on ion properties and a hydrogen-like cross section. Work was also done on excitation and ionization by directive and, in some cases spin-polarized electrons, which is of interest for some EBIT experiments and the study of solar flares. We also used our extensive collision strength results to test the

  6. Relativistic calculations of excitation and ionization of highly charged ions by electron impact

    SciTech Connect

    Sampson, D.H.

    1992-04-15

    Our rapid relativistic atomic structure program and relativistic distorted-wave programs for excitation and ionization of highly charged ions were further improved. The generalized Briet interaction and other QED corrections were added to the atomic structure program, and the speed of the distorted-wave excitation program was increased by over an order of magnitude over what it was when our initial large-scale relativistic calculations of excitation of Ne-like ions were made. The improved programs were then used to calculate collision strengths for 330 transitions in F-like ions with 22 [le] Z [le] 92 and 248 transitions in Ni-like ions with 60 [le] Z [le] 92. We expanded the relativistic collision program to include an option to use atomic structure data by the well-known multi-configuration Dirac-Fock (MCDF) program of Grant and A coworkers. This was used in calculating collision strengths for the 45 [Delta]n = 0 transitions with n=2 in Be-like ions with 8 [le] Z [le] 92. This relativistic collision strength program was also extended to include an option to include the generalized Breis interaction in the scattering matrix elements and the importance of this for He-like, He-like and Li-like ions with Z = 26, 54 and 92 was studied. The factorization method was applied to ionization. Regardless of the complexity of the ion the ionization cross sections could be written as a sum of the products of a readily calculated coefficient that depends only on ion properties and a hydrogen-like cross section. Work was also done on excitation and ionization by directive and, in some cases spin-polarized electrons, which is of interest for some EBIT experiments and the study of solar flares. We also used our extensive collision strength results to test the

  7. Double ionization of single oriented water molecules by electron impact: Second-order Born description

    SciTech Connect

    Dal Cappello, C.; Champion, C.; Kada, I.; Mansouri, A.

    2011-06-15

    The double ionization of isolated water molecules fixed in space is investigated within a theoretical approach based on the second-order Born approximation. Electron angular distributions have been studied for specific kinematical conditions. The three usual mechanisms, the shake-off and the two two-step mechanisms, have been identified. A significant contribution of the two-step mechanism is clearly visible for some particular kinematics.

  8. An electron impact and chemical ionization study of some diethyl dicarboxylates

    NASA Astrophysics Data System (ADS)

    Harrison, Alex G.; Malat, Jan

    1997-11-01

    The electron ionization and Bronsted acid chemical ionization mass spectra of the diethyl esters of succinic acid, methylmalonic acid, glutaric acid, ethylmalonic acid and dimethylmalonic acid have been determined. The major primary fragmentation reaction of the molecular ion in the electron ionization mass spectra is by loss of OC2H5 while the MH+ ions fragment by loss of C2H5OH to form the same fragment ion. Using isotopic labelling (diethyl-d5 esters) and metastable ion studies, it is shown that the [M---OC2H5]+ ions formed from diethyl succinate and diethyl glutarate have ethyl-cationated cyclic anhydride structures which fragment further by elimination of C2H4 to form the protonated anhydride. For the remaining esters the [M---OC2H5]+ ions have an acylium ion structure and fragment primarily by elimination of CO to form, initially, substituted [alpha]-carboethoxy carbenium ions although there is significant rearrangement to protonated ethyl esters of olefinic acids prior to further fragmentation.

  9. A comparative study of Dissociative Ionization of N2 and CO

    NASA Astrophysics Data System (ADS)

    Pandey, Amrendra; Bapat, B.; Shamsundar, K. R.

    2014-04-01

    A comparative study on the properties of charge symmetric dissociation (CSD) and charge asymmetric dissociation (CAD) of doubly ionized N2 and CO is performed. Kinetic energy release (KER) distributions resulting from the dissociation of doubly charged molecular ions are explained on the basis of calculated potential energy curves.

  10. Exploration of the Dissociative Recombination following DNA ionization to DNA+ due to ionizing radiation

    NASA Astrophysics Data System (ADS)

    Strom, Richard A.; Zimmerly, Andrew T.; Andrianarijaona, Vola M.

    2014-05-01

    It is known that ionizing radiation generates low-energy secondary electrons, which may interact with the surrounding area, including biomolecules, such as triggering DNA single strand and double strand breaks as demonstrated by Sanche and coworkers (Radiat. Res. 157, 227(2002)). The bio-effects of low-energy electrons are currently a topic of high interest. Most of the studies are dedicated to dissociative electron attachments; however, the area is still mostly unexplored and still not well understood. We are computationally investigating the effect of ionizing radiation on DNA, such as its ionization to DNA+. More specifically, we are exploring the possibility of the dissociative recombination of the temporary DNA+ with one of the low-energy secondary electrons, produced by the ionizing radiation, to be another process of DNA strand breaks. Our preliminary results, which are performed with the binaries of ORCA, will be presented. Authors wish to give special thanks to Pacific Union College Student Senate in Angwin, California, for their financial support.

  11. Influence of electron impact ionization on the termination shock: model case studies

    SciTech Connect

    Soloviev, V.Y.; Schwadron, N.A.; McComas, D.J.

    2004-09-15

    We include a latitudinally localized increase in ionization and subsequent mass loading in a 2.5-dimensional magneto-hydrodynamic case study to analyze its impact on the magnetic field, the flow field geometry, and the TS location. The localized additional mass loading leads to deflection of the flow and weakens the TS. We suggest the possibility that Voyager 1 may have been inside such a region during the recent {approx} 6 month period in 2002 when Voyager 1 observed energetic particle signatures consistent with a TS crossing, but only moderate changes in the magnetic field intensity and ACR spectrum.

  12. Effect of initial-state target polarization on the single ionization of helium by 1-keV electron impact

    NASA Astrophysics Data System (ADS)

    Sun, Shi-Yan; Ma, Xiao-Yan; Li, Xia; Miao, Xiang-Yang; Jia, Xiang-Fu

    2012-07-01

    We report new results of triple differential cross sections for the single ionization of helium by 1-KeV electron impact at the ejection energy of 10 eV. Investigations have been made for both the perpendicular plane and the plane perpendicular to the momentum transfer geometries. The present calculation is based on the three-Coulomb wave function. Here we have also incorporated the effect of target polarization in the initial state. A comparison is made between the present calculation with the results of other theoretical methods and a recent experiment [Dürr M, Dimopoulou C, Najjari B, Dorn A, Bartschat K, Bray I, Fursa D V, Chen Z, Madison D H and Ullrich J 2008 Phys. Rev. A 77 032717]. At an impact energy of 1 KeV, the target polarization is found to induce a substantial change of the cross section for the ionization process. We observe that the effect of target polarization plays a dominant role in deciding the shape of triple differential cross sections.

  13. Electron-impact excitation and ionization of atomic boron at low and intermediate energies

    NASA Astrophysics Data System (ADS)

    Wang, Kedong; Zatsarinny, Oleg; Bartschat, Klaus

    2016-05-01

    We present a comprehensive study of electron collisions with boron atoms by using the B -spline R -matrix method for electron energies ranging from threshold to 100 eV. Elastic, excitation, and ionization cross sections were obtained for all transitions between the lowest 11 states of boron. A multiconfiguration Hartree-Fock method with nonorthogonal term-dependent orbitals was employed to generate accurate wave functions for the target states. Close-coupling expansions including 13, 51, and 999 physical and pseudo-target states of boron were used to check the sensitivity of the results to changes in the theoretical model. The cross-section dataset obtained from the large-scale calculations is expected to be sufficiently accurate and comprehensive for most current modeling applications involving neutral boron.

  14. Experimental and theoretical double differential cross sections for electron impact ionization of methane.

    PubMed

    Yavuz, Murat; Ozer, Zehra Nur; Ulu, Melike; Champion, Christophe; Dogan, Mevlut

    2016-04-28

    Experimental and theoretical double differential cross sections (DDCSs) for electron-induced ionization of methane (CH4) are here reported for primary energies ranging from 50 eV to 350 eV and ejection angles between 25° and 130°. Experimental DDCSs are compared with theoretical predictions performed within the first Born approximation Coulomb wave. In this model, the initial molecular state is described by using single center wave functions, the incident (scattered) electron being described by a plane wave, while a Coulomb wave function is used for modeling the secondary ejected electron. A fairly good agreement may be observed between theory and experiment with nevertheless an expected systematic overestimation of the theory at low-ejection energies (<50 eV). PMID:27131548

  15. Effect of fluoro substitution on the fragmentation of the K-shell excited/ionized pyridine studied by electron impact.

    PubMed

    Sakai, Masamichi; Okada, Kazumasa

    2011-07-01

    Fragmentation of the pyridine ring followed by K-shell excitation/ionization has been studied with 2-fluoropyridine (2FPy) by electron impact. Ab initio molecular orbital (MO) calculations were also carried out to investigate the electronic states correlating with specific fragment ions. The fragment ions are produced characteristically at the N 1s edge, while the spectra observed at the F 1s and C 1s edges exhibit a small difference from that at the valence ionization. The production of the C(4)H(2)(+), C(4)H(3)(+) and C(4)H(2)F(+) ions indicates that the cleavage of the N-C6 and C2-C3 bonds or the N-C2 and C5-C6 bonds is likely to occur after the N 1s excitation/ionization. Ab initio MO calculations indicate that the former fission is likely to proceed through the n(N)(1)π(2)(1)π(3)(2) and n(N)(0)π(2)(2)π(3)(2) excited states of the parent molecular dication. On the other hand, the breakage of the N-C2 and C4-C5 bonds, which specifically proceeds at the N 1s edge for 2-methylpyridine, does not occur for 2FPy. The present calculation reveals that the products of this channel are unstable by the electronegativity of fluorine and that the relative energy of the Auger-final states of 2FPy is lowered by the reorganization and electron correlation effects. PMID:21744416

  16. Electron-impact excitation and ionization of atomic boron at low and intermediate energies

    NASA Astrophysics Data System (ADS)

    Wang, Kedong; Zatsarinny, Oleg; Bartschat, Klaus

    2016-05-01

    We present a comprehensive study of electron collisions with neutral boron atoms. The calculations were performed with the B-Spline R-matrix (close-coupling) method, by employing a parallelized version of the associated computer code. Elastic, excitation, and ionization cross sections were obtained for all transitions involving the lowest 11 states of boron, for incident electron energies ranging from threshold to 100 eV. A multiconfiguration Hartree-Fock method with nonorthogonal term-dependent orbitals was used to generate accurate wave functions for the target states. Close-coupling expansions including 13, 51, and 999 physical and pseudo states were set up to check the sensitivity of the predictions to variations in the theoretical model. The cross-section dataset generated in this work is expected to be the most accurate one available today and should be sufficiently comprehensive for most modeling applications involving neutral boron. Work supported by the China Scholarship Council and the United States National Science Foundation under Grants PHY-1403245 and PHY-1520970, and by the XSEDE allocation PHY-090031.

  17. The second Born approximation for the double ionization of N2 by electron impact

    NASA Astrophysics Data System (ADS)

    Lamy, P.; Dal Cappello, C.; Charpentier, I.; Ruiz-Lopez, M. F.; Hervieux, P. A.

    2016-07-01

    In their (e,3e) and (e,3-1e) experiments of the double ionization (DI) of the outermost orbital of N2, Li et al (2012 J. Phys. B: At. Mol. Opt. Phys. 45 135201) recently showed that the process is largely dominated by a two-step-2 mechanism, which is a double interaction of the incident electron with the target. From a theoretical point of view, this should entail the use of the second Born approximation. In the past, very few theoretical calculations had been carried out this way because it requires a difficult numerical triple integration. We propose here to take into account the second Born approximation for the DI of N2 by using the closure approximation. The initial state is described by a single-center wave function derived from the usual multi-center wave function obtained in the self-consistent-field Hartree–Fock method using the linear combination of atomic orbitals-molecular orbital (LCAO-MO) approximation. The final state describes the interaction between each of the ejected electrons and the target by a Coulomb wave and the interaction between the two ejected electrons with the use of the Gamow factor. We calculate differential cross sections using the same kinematic conditions as Li et al (intermediate incident energy about 600 eV) for (e,3e) and (e,3-1e) DI of N2. The results show that the model does not allow a shift of the variation of the four-fold differential cross section near the momentum transfer to be obtained nor its opposite when we include the contribution given by the second Born approximation, as in (e,3-1e) experiments.

  18. Optical phase and the ionization-dissociation dynamics of excited H{sub 2}

    SciTech Connect

    Kirrander, A.; Fielding, H. H.; Jungen, Ch.

    2010-01-14

    We investigate the influence of optical phase on the dynamics of hydrogen molecules excited to a spectral region with competition between predominantly rotational ionization, and dissociation. We show that an appropriate choice of optical phase changes the relative timing of the ionization and dissociation. Furthermore, the temporal width of the ionization and dissociation fluxes can also be controlled, in a matter-wave analogy of transform-limited optical pulses. The close link between the optical phase and the photoinduced electronic and molecular dynamics has important implications for femtochemistry.

  19. High-resolution (e, 2e + ion) study of electron-impact ionization and fragmentation of methane

    SciTech Connect

    Ren, Xueguang Pflüger, Thomas; Weyland, Marvin; Baek, Woon Yong; Rabus, Hans; Ullrich, Joachim; Dorn, Alexander

    2015-05-07

    The ionization and fragmentation of methane induced by low-energy (E{sub 0} = 66 eV) electron-impact is investigated using a reaction microscope. The momentum vectors of all three charged final state particles, two outgoing electrons, and one fragment ion, are detected in coincidence. Compared to the earlier study [Xu et al., J. Chem. Phys. 138, 134307 (2013)], considerable improvements to the instrumental mass and energy resolutions have been achieved. The fragment products CH{sub 4}{sup +}, CH{sub 3}{sup +}, CH{sub 2}{sup +}, CH{sup +}, and C{sup +} are clearly resolved. The binding energy resolution of ΔE = 2.0 eV is a factor of three better than in the earlier measurements. The fragmentation channels are investigated by measuring the ion kinetic energy distributions and the binding energy spectra. While being mostly in consistence with existing photoionization studies the results show differences including missing fragmentation channels and previously unseen channels.

  20. Symmetry properties of the S matrix in a fully relativistic distorted-wave treatment of electron-impact ionization

    SciTech Connect

    Pyper, N. C.; Kampp, Marco; Whelan, Colm T.

    2005-05-15

    The symmetry properties of the S matrix in a fully relativistic distorted-wave treatment of electron-impact ionization are investigated. It is shown that the square modulus of the scattering matrix element in which the spin states of all four electrons are determined is not invariant under the reversal of the direction of alignment of all spins. The largest of two contributions to this noninvariance originates from the relativistic modifications of the continuum wave functions induced by the distorting potential of the target atom. A second smaller contribution is manifested on reducing the eight-dimensional matrix elements of the QED covariant propagator to purely spatial two-electron integrals. The triple differential cross section (TDCS) exhibits a spin asymmetry unless the entire scattering process occurs in a single plane. There will be a difference in the TDCS between an (e,2e) event in which the initial beam is polarized parallel or antiparallel with respect to the beam direction even if the target is unpolarized and the final spin states are not determined. The TDCS will remain unchanged if, in addition to reversal of the direction of spin alignment, one appropriate momentum component of one of the two outgoing electrons is reversed.

  1. LETTER TO THE EDITOR: Distortion of molecular electron density distributions by an intense laser field: dissociative ionization of ?

    NASA Astrophysics Data System (ADS)

    Vijayalakshmi, K.; Bhardwaj, V. R.; Safvan, C. P.; Mathur, D.

    1997-05-01

    The interaction of a tetrahedral molecule (carbon tetrachloride) with intense, 532 nm, 35 ps, 0953-4075/30/10/003/img2 linearly polarized, laser fields is explored theoretically and experimentally. Distortions caused by the laser field in the molecular electron density distributions are computed in an approximate fashion using quantum-chemical techniques. A comparative experimental study is performed of the dissociative ionization of 0953-4075/30/10/003/img3 in such an intense laser field and also by electron impact. Significant differences are observed and attempts are made to explore the possibility that these can be explained using field-distorted electron density distributions. Angular distributions of the 0953-4075/30/10/003/img4 fragment ion have also been measured and show a pronounced anisotropy with the ion signal being detected mainly along the direction of the laser's polarization axis.

  2. Ionization Cross Sections and Dissociation Channels of DNA Bases by Electron Collisions

    NASA Technical Reports Server (NTRS)

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

    2004-01-01

    Free secondary electrons are the most abundant secondary species in ionizing radiation. Their role in DNA damage, both direct and indirect, is an active area of research. While indirect damage by free radicals, particularly by the hydroxyl radical generated by electron collision with water. is relatively well studied, damage by direct electron collision with DNA is less well understood. Only recently Boudaiffa et al. demonstrated that electrons at energies well below ionization thresholds can induce substantial yields of single- and double-strand breaks in DNA by a resonant, dissociative attachment process. This study attracted renewed interest in electron collisions with DNA, especially in the low energy region. At higher energies ionization becomes important. While Monte Carlo track simulations of radiation damage always include ionization, the probability of dissociative ionization, i.e., simultaneous ionization and dissociation, is ignored. Just like dissociative attachment, dissociative ionization may be an important contributor to double-strand breaks since the radicals and ions produced by dissociative ionization, located in the vicinity of the DNA coil, can readily interact with other parts of the DNA. Using the improved binary-encounter dipole (iBED) formulation, we calculated the ionization cross sections of the four DNA bases, adenine, cytosine, guanine, and thymine, by electrons at energies from threshold to 1 KeV. The present calculation gives cross sections approximately 20% lower than the results by Bemhardt and Paretzke using the Deutsch-Mark and Binary-Encounter-Bethe (BEB) formalisms. The difference is most likely due to the lack of a shielding term in the dipole potential used in the Deutsch-Mark and BEB formalisms. The dissociation channels of ionization for the bases are currently being studied.

  3. Capillary Dielectric Barrier Discharge: Transition from Soft Ionization to Dissociative Plasma.

    PubMed

    Klute, Felix David; Michels, Antje; Schütz, Alexander; Vadla, Cedomil; Horvatic, Vlasta; Franzke, Joachim

    2016-05-01

    A capillary He dielectric barrier discharge was investigated with respect to its performance as a soft or dissociative ionization source. Spatiotemporal measurements of the plasma emission showed that in one voltage duty cycle the plasma evolved from a soft to dissociative ionization source. At the earliest time, the soft plasma was generated between the electrodes as well as outside the capillary forming the plasma jet. It was characterized by significant radiation arising only from He and N2(+), which are known to be important in the process of the soft ionization of the analyte. Later in time, the plasma capable of dissociating molecules develops. It is characterized by appreciable radiation from analyte dissociation products and is restricted to the interelectrode region in the capillary. Thus, for the soft ionization purposes, it is feasible to introduce the analyte exclusively in the plasma jet. For elemental analysis, the interelectrode plasma is appropriate. PMID:27032869

  4. Relativistic calculations of cross sections for ionization of U[sup 90+] and U[sup 91+] ions by electron impact

    SciTech Connect

    Fontes, C.J. ); Sampson, D.H.; Zhang, H.L. )

    1995-01-01

    Relativistic distorted-wave calculations have been made of the cross sections for electron-impact ionization of U[sup 90+] and U[sup 91+] ions with the generalized Breit interaction included between bound and free electrons. Good agreement is obtained with recent electron-beam ion-trap experiments [R. E. Marrs, S. R. Elliott, and D. A. Knapp, Phys. Rev. Lett. [bold 72], 4082 (1994)].

  5. LETTER TO THE EDITOR: The validity of classical trajectory and perturbative quantal methods for electron-impact ionization from excited states in H-like ions

    NASA Astrophysics Data System (ADS)

    Griffin, D. C.; Ballance, C. P.; Pindzola, M. S.; Robicheaux, F.; Loch, S. D.; Ludlow, J. A.; Witthoeft, M. C.; Colgan, J.; Fontes, C. J.; Schultz, D. R.

    2005-06-01

    To test the validity of classical trajectory and perturbative quantal methods for electron-impact ionization of H-like ions from excited states, we have performed advanced close-coupling calculations of ionization from excited states in H, Li2+ and B4+ using the R-matrix with pseudo states and the time-dependent close-coupling methods. Comparisons with our classical trajectory Monte Carlo (CTMC) and distorted-wave (DW) calculations show that the CTMC method is more accurate than the DW method for H, but does not improve with n and grows substantially worse with Z, while the DW method improves with Z and grows worse with n.

  6. Comparison of experimental and theoretical triple differential cross sections for the single ionization of C O2 (1 πg ) by electron impact

    NASA Astrophysics Data System (ADS)

    Ozer, Zehra N.; Ali, Esam; Dogan, Mevlut; Yavuz, Murat; Alwan, Osman; Naja, Adnan; Chuluunbaatar, Ochbadrakh; Joulakian, Boghos B.; Ning, Chuan-Gang; Colgan, James; Madison, Don

    2016-06-01

    Experimental and theoretical triple differential cross sections for intermediate-energy (250 eV) electron-impact single ionization of the CO2 are presented for three fixed projectile scattering angles. Results are presented for ionization of the outermost 1 πg molecular orbital of C O2 in a coplanar asymmetric geometry. The experimental data are compared to predictions from the three-center Coulomb continuum approximation for triatomic targets, and the molecular three-body distorted wave (M3DW) model. It is observed that while both theories are in reasonable qualitative agreement with experiment, the M3DW is in the best overall agreement with experiment.

  7. Pathways and dynamics of dissociation of ionized (H{sub 2}O){sub 2}

    SciTech Connect

    Barnett, R.N.; Landman, U.

    1995-11-30

    The energetics, geometrical and electronic structure, ionization processes, dynamics, and dissociation pathways of natural and singly and doubly ionized water dimers are investigated with simulations employing the Born-Oppenheimer local-spin-density functional molecular dynamics (BO-LSD-MD) method. Vertical and adiabatic ionization potentials and dissociation energies and barriers are calculated for various dissociation channels of the singly and doubly ionized dimer. A new bound ground-state, (H{sub 2}O){sub 2} {sup +}(a), with a hydrazine-like configuration, whose energy is lower by 0.22 eV than that of the disproportionated-ion isomer, (OH)(H{sub 3}O){sup +}, is found for the singly charged dimer cation. A state with a similar geometry is found for a bound metastable state of the doubly ionized water dimer, whose dissociation into 2(H{sub 2}O{sup +}) involves a barrier of {approx}0.68 eV. The dissociation pathways of the singly ionized dimer depend on the internal energy of the parent neutral and on the excited energy, with the OH + H{sub 2}O{sup +} channel dominating at low energies. 45 refs., 5 figs., 3 tabs.

  8. Calculation of the multifold differential cross section of the electron-impact ionization of molecular hydrogen by prolate spheroidal external complex scaling method with second Born corrections

    SciTech Connect

    Serov, Vladislav V.; Joulakian, Boghos B.

    2010-08-15

    We introduce the second Born dipole corrections in our recently developed ab initio procedure based on the driven Schroedinger equation formalism and the external scaling method for the determination of the multifold differential cross sections of the single and double ionization of molecular hydrogen by electron impact. To test our procedure, we first apply it to the excitation-ionization process of a He atom and compare the results to those of equivalent theoretical results, which are available. We then show that the introduction of the second Born correction including only dipole terms improves the agreement with the experimental results only in the case of the simple ionization. We think that the introduction of nondipole contributions in the second Born term which are not taken into account in the present work is necessary in the case of the double ionization process.

  9. Photodissociation of methyl iodide at 229. 4 nm: A determination of the fragment recoil anisotropy using energy-selective electron impact ionization and time-of-flight mass spectrometry

    SciTech Connect

    Penn, S.M.; Hayden, C.C.; Carlson Muyskens, K.J.; Crim, F.F.

    1988-09-01

    Energy-selective electron impact ionization of laser-produced photofragments together with time-of-flight mass spectrometry is a general and sensitive means of studying primary photodissociation processes. Low-energy electrons ionize photofragments without the production of background fragment ions from dissociative ionization of the parent molecules, and the time-of-flight mass spectral peak shapes provide direct information on the photofragment recoil anisotropy. In the first application of this combination of techniques, we have studied the photodissociation of methyl iodide at 229.4 nm, the short-wavelength end of the A band, in order to assess the contribution of transitions to the /sup 1/Q/sub 1/ state to the absorption profile. The results presented here show that I(/sup 2/P/sub 1//sub ///sub 2/) is the primary iodine--atom product and that the transition is largely parallel (..beta.. = (1.6 +- 0.1) for I(/sup 2/P/sub 1//sub ///sub 2/)) at 229.4 nm. These data together with previous photofragmentation results suggest that excitation to the /sup 3/Q/sub 0/ state dominates the entire A band absorption profile.

  10. Some recent progress on the measurement of K-shell ionization cross-sections of atoms by electron impact: Application to Ti and Cr elements

    NASA Astrophysics Data System (ADS)

    An, Z.; Liu, M. T.; Fu, Y. C.; Luo, Z. M.; Tang, C. H.; Li, C. M.; Zhang, B. H.; Tang, Y. J.

    2003-07-01

    In this paper, we have taken some measures to improve the accuracy of our experimental data for K-shell ionization cross-sections by electron impact. These measures include (1) measurement of the thin target thickness with Rutherford backscattering spectroscopy and (2) detection efficiency calibration in the lower energy region using thick carbon target bremsstrahlung by electron impact and (3) electron reflection correction and electron mean track length correction based upon Monte Carlo method. These measures are applied to the measurement of K-shell ionization cross-sections of Ti and Cr elements from the threshold energies up to 26 keV. From the comparison with some theoretical models, empirical formulae and some previous experimental data, it is concluded that these measures taken in this paper are effective in the improvement of accuracy of experimental data. The present experimental data for Ti and Cr elements also clarify the discrepancies among some experimental data sets. In addition, these measures will also be very helpful in the measurement of K-shell ionization cross-sections for lower Z elements and in the measurement of L, M-shell ionization cross-sections for medium and higher Z elements.

  11. Electron-impact ionization of laser-excited Ba-138 (... 5p6 6s 6p) and Ba-138 (... 5p6 6s 5d) atoms

    NASA Technical Reports Server (NTRS)

    Trajmar, S.; Nickel, J. C.; Antoni, T.

    1986-01-01

    Electron-impact ionization cross sections for laser-excited Ba-138 (... 5p6 6s 6p; 1P1, M = - 1) and cascade-populated Ba-138 (... 5p6 6s 5d; 1D + 3D) atoms were measured in the threshold to 10 eV energy range. The peak cross sections for the excited species are about a factor of 2 larger than that for ground-state Ba. In addition, it was demonstrated that ionization from individual magnetic substates of various hyperfine levels can be studied. The ionization cross sections in the case of Ba-138 (1P1) were found to be equal for the M = 0 and for the M = + or - 1 sublevels within the experimental error limit.

  12. Multiphoton ionization/dissociation of cyclopentanone at the lower Rydberg states

    NASA Astrophysics Data System (ADS)

    Philis, John G.; Kosmidis, Constantine; Tzallas, Paraskevas

    1998-12-01

    The 2-photon excitation of the 3p and 3d Rydberg states in jet-cooled cyclopentanone has been investigated by resonance enhanced multiphoton ionization (REMPI) in a time of flight mass spectrometer. The three 3px,y,z components are clearly resolved while the case for the 3di excitations is obscure due to the S1 one-photon resonance. The ns laser induced mass spectra are characteristic of hard ionization while the fs laser induced mass spectrum is very similar to the Electron Impact one.

  13. Comparative analysis of dioxins and furans by electron impact, high-resolution mass spectrometry and by electron capture, negative ionization, low-resolution mass spectrometry

    SciTech Connect

    Koester, C.J.; Harless, R.L.; Hites, R.A.

    1990-01-01

    Electron impact, high resolution mass spectrometry (HRMS) is currently the method of choice for the analysis of polychlorinated dibenso-p-dioxins and dibenzofurans (PCDD/F) because of its ability to detect PCDD/F in the presence of interfering compounds, such as polychlorinated biphenyls (PCB), which cannot be resolved by low resolution methods. The PDCC/F analyses may also be performed using electron capture, negative ionization (ECNI) low resolution mass spectrometry, providing extensive sample preparation is done to remove interferences. Before ECNI low resolution mass spectrometry (MS) can be accepted as a routine method for PCDD/F analysis, it is necessary to show that results generated by this method are comparable to those obtained by HRMS. Known mixtures and unknown air samples were analyzed by electron impact HRMS (Finnigan MAT 90 system) and by ECNI low resolution MS (Hewlett Packard 5985B). Both instruments were fitted with a gas chromatographic inlet. The PCDD/F concentrations determined by the two techniques compare favorably, typically within 20%. The major difference between these two methods is that the ECNI low resolution method shows poor sensitivity in detecting 2,3,7,8-tetrachlorodioxin. However, ECNI MS offers the advantage of lower detection limits (50-100 fg) than electron impact HRMS (0.1 to 0.5 pg). These results suggest that ECNI low resolution MS can be a simple, low cost alternative to the common high resolution methods used for PCDD/F analysis.

  14. CF3+ fragmentation by electron impact ionization of perfluoro-propyl-vinyl-ethers, C5F10O, in gas phase

    NASA Astrophysics Data System (ADS)

    Kondo, Yusuke; Ishikawa, Kenji; Hayashi, Toshio; Miyawaki, Yudai; Takeda, Keigo; Kondo, Hiroki; Sekine, Makoto; Hori, Masaru

    2015-04-01

    The gas phase fragmentations of perfluoro-propyl-vinyl ether (PPVE, C5F10O) are studied experimentally. Dominant fragmentations of PPVE are found to be the result of a dissociative ionization reaction, i.e., CF3+ via direct bond cleavage, and C2F3O- and C3F7O- via electron attachment. Regardless of the appearance energy of around 14.5 eV for the dissociative ionization of CF3+, the observed ion efficiency for the CF3+ ion was extremely large the order of 10-20 cm-2, compared with only 10-21 cm-2 for the other channels. PPVE characteristically generated CF3+ as the largest abundant ion are advantageous for use of feedstock gases in plasma etching processes.

  15. Ag K-shell ionization by electron impact: New cross-section measurements between 50 and 100 keV and review of previous experimental data

    NASA Astrophysics Data System (ADS)

    Vanin, V. R.; Manso Guevara, M. V.; Maidana, N. L.; Martins, M. N.; Fernández-Varea, J. M.

    2016-02-01

    We report the measurement of Ag K-shell ionization cross-section by electron impact in the range 50-100 keV and review the experimental data found in the literature. The sample consisted in a thin film of Ag evaporated on a thin C backing. The x-ray spectra generated by electron bombardment in the São Paulo Microtron were observed with a planar HPGe detector. The ratios between characteristic and bremsstrahlung x-ray yields were transformed to ionization cross sections with the help of theoretical atomic-field bremsstrahlung cross sections. The measured cross sections are compared with existing experimental values and calculations based on the semi-relativistic distorted-wave Born approximation. According to our experiment, the ratio of Ag Kβ to Kα x-ray intensities is 0.2018(24).

  16. Electron-nuclear energy sharing in above-threshold multiphoton dissociative ionization of H2.

    PubMed

    Wu, J; Kunitski, M; Pitzer, M; Trinter, F; Schmidt, L Ph H; Jahnke, T; Magrakvelidze, M; Madsen, C B; Madsen, L B; Thumm, U; Dörner, R

    2013-07-12

    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. PMID:23889391

  17. THERMOSPRAY IONIZATION WITH REPELLER-INDUCED COLLISIONALLY ACTIVATED DISSOCIATION OF DYES

    EPA Science Inventory

    Thermospray ionization with repeller-induced collisionally activated dissociation (repeller-CAD) has been used to acquire mass spectra of a series of dyes. hese were obtained by applying a voltage of 400 V on the wire repeller. he mass spectra contained arge number of fragment io...

  18. Kinematically complete study of low-energy electron-impact ionization of neon: Internormalized cross sections in three-dimensional kinematics

    NASA Astrophysics Data System (ADS)

    Ren, Xueguang; Amami, Sadek; Zatsarinny, Oleg; Pflüger, Thomas; Weyland, Marvin; Baek, Woon Yong; Rabus, Hans; Bartschat, Klaus; Madison, Don; Dorn, Alexander

    2015-03-01

    Low-energy (E0=65 eV ) electron-impact single ionization of Ne (2 p ) has been investigated to thoroughly test state-of-the-art theoretical approaches. The experimental data were measured using a reaction microscope, which can cover nearly the entire 4 π solid angle for the secondary electron emission energies ranging from 2 to 8 eV, and projectile scattering angles ranging from 8 .5∘ to 20 .0∘ . The experimental triple-differential cross sections are internormalized across all measured scattering angles and ejected energies. The experimental data are compared to predictions from a hybrid second-order distorted-wave Born plus R -matrix approach, the distorted-wave Born approximation with the inclusion of postcollision interaction (PCI), a three-body distorted-wave approach (3DW), and a B -spline R -matrix (BSR) with pseudostates approach. Excellent agreement is found between the experiment and predictions from the 3DW and BSR models, for both the angular dependence and the relative magnitude of the cross sections in the full three-dimensional parameter space. The importance of PCI effects is clearly visible in this low-energy electron-impact ionization process.

  19. Ionization Cross Sections and Dissociation Channels of the DNA Sugar-Phosphate Backbone by Electron Collisions

    NASA Technical Reports Server (NTRS)

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

    2004-01-01

    It has been suggested that the genotoxic effects of ionizing radiation in living cells are not caused by the highly energetic incident radiation, but rather are induced by less energetic secondary species generated, the most abundant of which are free electrons.' The secondary electrons will further react to cause DNA damage via indirect and direct mechanisms. Detailed knowledge of these mechanisms is ultimately important for the development of global models of cellular radiation damage. We are studying one possible mechanism for the formation cf DNA strand breaks involving dissociative ionization of the DNA sugar-phosphate backbone induced by secondary electron co!lisions. We will present ionization cross sections at electron collision energies between threshold and 10 KeV using the improved binary encounter dipole (iBED) formulation' Preliminary results of the possible dissociative ionization pathways will be presented. It is speculated that radical fragments produced from the dissociative ionization can further react, providing a possible mechanism for double strand breaks and base damage.

  20. Projectile charge dependence of ionization and dissociation of CO in fast collisions

    NASA Astrophysics Data System (ADS)

    Krishnamurthi, Vidhya; Ben-Itzhak, I.; Carnes, K. D.

    1997-02-01

    Experiments have been carried out to study how changes in the interaction strength (defined as q/vb) of a fast ion-molecule colision affect the ionization and dissociation of the molecular target, in this case CO. The coincidence time-of-flight technique was used for collisions at fixed velocity (energy of 1 MeV/amu). The interaction strength was changed by varying the charge of the projectile ion. The cross sections for single and multiple ionization of CO increase rapidly for small q, approximately as q2n (where n is the number of ionized electrons), and more slowly for larger values of q. A rather simple theoretical model based on the independent electron approximation and perturbation theory is in good agreement with the data [1]. The dissociation patterns of the transient COQ+ molecular ions also exhibit a dependence on the projectile charge which is qualitatively explained by the same model.

  1. Virtual detector methods for efficiently computing momentum-resolved dissociation and ionization spectra

    NASA Astrophysics Data System (ADS)

    Kramer, Alex; Thumm, Uwe

    2016-05-01

    We discuss a class of window-transform-based ``virtual detector'' methods for computing momentum-resolved dissociation and ionization spectra by numerically analyzing the motion of nuclear or electronic quantum-mechanical wavepackets at the periphery of their numerical grids. While prior applications of such surface-flux methods considered semi-classical limits to derive ionization and dissociation spectra, we systematically include quantum-mechanical corrections and extensions to higher dimensions, discussing numerical convergence properties and the computational efficiency of our method in comparison with alternative schemes for obtaining momentum distributions. Using the example of atomic ionization by co- and counter-rotating circularly polarized laser pulses, we scrutinize the efficiency of common finite-difference schemes for solving the time-dependent Schrödinger equation in virtual detection and standard Fourier-transformation methods for extracting momentum spectra. Supported by the DoE, NSF, and Alexander von Humboldt foundation.

  2. Cross sections for the production of energetic cations by electron impact on N2 and CO2

    NASA Technical Reports Server (NTRS)

    Iga, I.; Srivastava, S. K.; Rao, M. V. V. S.; Katayama, D. H.

    1995-01-01

    Dissociative ionization cross sections for the production of singly charged energetic ions by electron impact on N2 and CO2 have been measured. The ions were divided into two groups: one with energies less than 1 eV and the other with energies greater than 1 eV. The ions detected were N+ from N2 and C+, O+, and CO+ from CO2. The electron impact energy range, and cross section data on ions is given.

  3. Kinematically complete study of low-energy electron-impact ionization of argon: Internormalized cross sections in three-dimensional kinematics

    NASA Astrophysics Data System (ADS)

    Ren, Xueguang; Amami, Sadek; Zatsarinny, Oleg; Pflüger, Thomas; Weyland, Marvin; Dorn, Alexander; Madison, Don; Bartschat, Klaus

    2016-06-01

    As a further test of advanced theoretical methods to describe electron-impact single-ionization processes in complex atomic targets, we extended our recent work on Ne (2 p ) ionization [X. Ren, S. Amami, O. Zatsarinny, T. Pflüger, M. Weyland, W. Y. Baek, H. Rabus, K. Bartschat, D. Madison, and A. Dorn, Phys. Rev. A 91, 032707 (2015), 10.1103/PhysRevA.91.032707] to Ar (3 p ) ionization at the relatively low incident energy of E0=66 eV. The experimental data were obtained with a reaction microscope, which can cover nearly the entire 4 π solid angle for the secondary electron emission. We present experimental data for detection angles of 10, 15, and 20∘ for the faster of the two outgoing electrons as a function of the detection angle of the secondary electron with energies of 3, 5, and 10 eV, respectively. Comparison with theoretical predictions from a B -spline R -matrix (BSR) with pseudostates approach and a three-body distorted-wave (3DW) approach, for detection of the secondary electron in three orthogonal planes as well as the entire solid angle, shows overall satisfactory agreement between experiment and the BSR results, whereas the 3DW approach faces difficulties in predicting some of the details of the angular distributions. These findings are different from our earlier work on Ne (2 p ), where both the BSR and 3DW approaches yielded comparable levels of agreement with the experimental data.

  4. Following electron impact excitations of Rn, Ra, Th, U and Pu single atom L sub-shells ionization cross section calculations by using Lotz's equation

    NASA Astrophysics Data System (ADS)

    Ayinol, M.; Aydeniz, D.

    2016-03-01

    L shell ionization cross section and Li subshells ionization cross sections of Rn, Ra, Th, U, Pu atoms calculated. For each of atoms, ten different electron impact energy values (Eo) are used. Calculations carried out by using Lotz equation in Matlab. First, calculations done for non-relativistic case by using non-relativistic Lotz equation then repeated with relativistic Lotz equation. σL total and σLi(i = 1,2,3) subshells ionisation cross section values obtained for Eo values in the energy range of ELi ionization threshold energy, σL total and σLi (i = 1,2,3) are increasing rapidly with Eo. For a fixed Eo = 3.ELi), while Z increases from 86

  5. Analysis of tert-butyldimethylsilyl derivatives in heavy gas oil from Brazilian naphthenic acids by gas chromatography coupled to mass spectrometry with electron impact ionization.

    PubMed

    Vaz de Campos, Maria Cecília; Oliveira, Eniz Conceição; Filho, Pedro José Sanches; Piatnicki, Clarisse Maria Sartori; Caramão, Elina Bastos

    2006-02-10

    Naphthenic acids, C(n)H(2n+Z)O(2), are a complex mixture of alkyl-substituted acyclic and cycle-aliphatic carboxylic acids. The content of naphthenic acids and their derivatives in crude oils is very small, which hinders their extraction from matrixes of wide and varied composition. In this work, liquid-liquid extraction, followed by solid phase extraction with an ion exchange resin (Amberlyst A-27) and ultrasound desorption were used to isolate the acid fraction from heavy gas oil of Marlim petroleum (Campos, Rio de Janeiro, Brazil). The analysis was accomplished through gas chromatography coupled to mass spectrometry with electron impact ionization, after derivatization with N-methyl-N-(tert-butyldimethylsilyl)trifluoracetamide (MTBDMSTFA). The results indicate the presence of carboxylic acids belonging to families of alicyclic and naphthenic compounds which contain up to four rings in the molecule. PMID:16439253

  6. Dissociation and ionization of molecular gas in the spiral arms of M51

    NASA Technical Reports Server (NTRS)

    Lees, J. F.; Lo, K. Y.

    1990-01-01

    Researchers derive the star formation rate and efficiency in the arm and interarm regions of M51 from observations of the molecular (Lo et al. 1987) and ionized (van der Hulst et al. 1988) phases of the interstellar medium, and show that the HI observations of Tilanus and Allen (1989) are consistent with dissociation of molecular gas by these young, massive stars if n sub H greater than or equal to 200 cm (-2). However, these stars are not able to dissociate or ionize all the gas, and at least 60 percent must remain molecular in the interarm regions. The efficiency of star formation in M51 seems to be similar to that in the Galaxy, and does not appear to be enhanced in the spiral arms. Therefore, the effect of the strong density wave may be only to concentrate the gas, and hence the young stars, to the arm regions.

  7. Dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities

    SciTech Connect

    Zaghloul, Mofreh R.

    2015-06-15

    We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent way, implementing recent developments in the literature and taking high-density effects into account. A new chemical model (free energy function) is introduced in which the fluid is considered as a mixture of diatomic molecules, atoms, ions, and free electrons. Intensive short range hard core repulsion is taken into account together with partial degeneracy of free electrons and Coulomb interactions among charged particles. Samples of computational results are presented as a set of isotherms for the degree of ionization, dissociated fraction of molecules, pressure, and specific internal energy for a wide range of densities and temperatures. Predictions from the present model calculations show an improved and sensible physical behavior compared to other results in the literature.

  8. Competing decay-channel fluorescence, dissociation, and ionization in superexcited levels of H{sub 2}

    SciTech Connect

    Glass-Maujean, M.; Jungen, Ch.; Reichardt, G.; Balzer, A.; Schmoranzer, H.; Ehresmann, A.; Haar, I.; Reiss, P.

    2010-12-15

    The absolute cross sections for the competing decay-channel fluorescence, dissociation, and ionization of photoexcited long-lived superexcited H{sub 2} molecular levels have been measured from the ionization threshold of H{sub 2} up to the H(1s) + H(n=3) dissociation limit. The total and partial natural widths of these levels have been determined. Good agreement is found with first principles calculations carried out with the multichannel quantum defect theory for excited levels of {sup 1{Pi}}{sub u}{sup -} symmetry, which represent 70% of the levels studied experimentally. The calculations reproduce the balance between the competing decay processes as well as its substantial evolution from level to level.

  9. Exploring the parameter space for ionization and dissociation of H2^+ in an intense laser pulse

    NASA Astrophysics Data System (ADS)

    Roudnev, Vladimir

    2005-05-01

    We explore the dissociation and ionization of H2^+ ions aligned with a 790 nm laser field of peak intensity in the range 1.0x10^13 to 7.0x10^14 W/cm ^2 . Calculated dissociation and ionization probabilities are reported for different initial vibrational states and for the initial state averaged over the Franck-Condon distribution. The dependence on the carrier-envelope phase difference for different initial states and for pulse durations from 5 to 30 fs FWHM is presented. These results --- from direct solution of the time-dependent Schr"odinger equation --- are compared with solutions in the Born-Oppenheimer representation with two-channels for low peak laser intensities.

  10. Electron-impact ionization mass-spectrometry of molecules and clusters in a pulsed helium droplet source

    NASA Astrophysics Data System (ADS)

    Yang, Shengfu; Brereton, Scott; Ellis, Andrew M.

    2006-03-01

    A pulsed helium droplet source has been developed and characterized. The nozzle geometry was found to be critical in allowing controlled tuning of helium nanodroplet size by variation of the stagnation pressure and temperature. The average droplet size scales according to a simple p,T scaling law, placing pulsed helium nanodroplet sources on a par with cw sources for the first time. Using this pulsed source, the ability of helium nanodroplets to impede ion fragmentation in electron impact mass spectrometry has been explored. A number of haloalkanes and C1--C6 alcohols were selected as the target species. The presence of helium alters the fragmentation patterns when compared with the gas phase, with some ion product channels being more strongly affected than others. Parent ion intensities are also enhanced by the helium for alcohols, but only for the two cyclic alcohols studied, cyclopentanol and cyclohexanol, is this effect large enough to transform the parent ion from a minor product (in the gas phase) into the most abundant ion in the helium droplet experiments. The results obtained are difficult to explain solely by rapid cooling of the excited parent ions by the surrounding superfluid helium, although this undoubtedly takes place. A second factor also seems to be involved, a cage effect which favors hydrogen atom loss over other fragmentation channels.

  11. Calculation of intermediate-energy electron-impact ionization of molecular hydrogen and nitrogen using the paraxial approximation

    SciTech Connect

    Serov, Vladislav V.

    2011-12-15

    We have implemented the paraxial approximation followed by the time-dependent Hartree-Fock method with a frozen core for the single impact ionization of atoms and two-atomic molecules. It reduces the original scattering problem to the solution of a five-dimensional time-dependent Schroedinger equation. Using this method, we calculated the multifold differential cross section of the impact single ionization of the helium atom, the hydrogen molecule, and the nitrogen molecule from the impact of intermediate-energy electrons. Our results for He and H{sub 2} are quite close to the experimental data. Surprisingly, for N{sub 2} the agreement is good for the paraxial approximation combined with first Born approximation but worse for pure paraxial approximation, apparently because of the insufficiency of the frozen-core approximation.

  12. Molecular orientation effect on the differential cross sections for the electron-impact double ionization of oriented water molecules

    SciTech Connect

    Champion, C.; Dal Cappello, C.; Oubaziz, D.; Aouchiche, H.; Popov, Yu. V.

    2010-03-15

    Double ionization of isolated water molecules fixed in space is here investigated in a theoretical approach based on the first Born approximation. Secondary electron angular distributions are reported for particular (e,3e) kinematical conditions and compared in terms of shape and magnitude. Strong dependence of the fivefold differential cross sections on the molecular target orientation is clearly observed in (e,3-1e) as well as (e,3e) channels. Furthermore, for the major part of the kinematics considered, we identified the different mechanisms involved in the double ionization of water molecule, namely, the direct shake-off process as well as the two-step1 process. They are both discussed and analyzed with respect to the molecular target orientation.

  13. The Effect of the Residual Ion Potential on the Fully Differential Cross Section of Helium for Ionization by Electron Impact

    SciTech Connect

    Toth, A.; Nagy, L.

    2011-10-03

    We have carried out calculations for the fully differential cross section of the ionization of helium by electron projectiles. In order to study the effect of the residual ion potential, we employed three models, and tested them for the coplanar and perpendicular plane geometry. In spite of the simplicity of our models, the results for the coplanar case are in fair agreement with the available experimental data. The results for the perpendicular geometry need more improvement.

  14. Electron Impact Ionization: A New Parameterization for 100 eV to 1 MeV Electrons

    NASA Technical Reports Server (NTRS)

    Fang, Xiaohua; Randall, Cora E.; Lummerzheim, Dirk; Solomon, Stanley C.; Mills, Michael J.; Marsh, Daniel; Jackman, Charles H.; Wang, Wenbin; Lu, Gang

    2008-01-01

    Low, medium and high energy electrons can penetrate to the thermosphere (90-400 km; 55-240 miles) and mesosphere (50-90 km; 30-55 miles). These precipitating electrons ionize that region of the atmosphere, creating positively charged atoms and molecules and knocking off other negatively charged electrons. The precipitating electrons also create nitrogen-containing compounds along with other constituents. Since the electron precipitation amounts change within minutes, it is necessary to have a rapid method of computing the ionization and production of nitrogen-containing compounds for inclusion in computationally-demanding global models. A new methodology has been developed, which has parameterized a more detailed model computation of the ionizing impact of precipitating electrons over the very large range of 100 eV up to 1,000,000 eV. This new parameterization method is more accurate than a previous parameterization scheme, when compared with the more detailed model computation. Global models at the National Center for Atmospheric Research will use this new parameterization method in the near future.

  15. Ultraintense X-Ray Induced Ionization, Dissociation, and Frustrated Absorption in Molecular Nitrogen

    SciTech Connect

    Hoener, M.; Fang, L.; Murphy, B.; Berrah, N.; Kornilov, O.; Gessner, O.; Pratt, S. T.; Kanter, E. P.; Guehr, M.; Bucksbaum, P. H.; Cryan, J.; Glownia, M.; McFarland, B.; Petrovic, V.; Blaga, C.; DiMauro, L.; Bostedt, C.; Bozek, J. D.; Coffee, R.; Messerschmidt, M.

    2010-06-25

    Sequential multiple photoionization of the prototypical molecule N{sub 2} is studied with femtosecond time resolution using the Linac Coherent Light Source (LCLS). A detailed picture of intense x-ray induced ionization and dissociation dynamics is revealed, including a molecular mechanism of frustrated absorption that suppresses the formation of high charge states at short pulse durations. The inverse scaling of the average target charge state with x-ray peak brightness has possible implications for single-pulse imaging applications.

  16. Ultraintense x-ray induced ionization, dissociation and frustrated absorption in molecular nitrogen.

    SciTech Connect

    Hoener, M.; Fang, L.; Kornilov, O.; Gessner, O.; Pratt, S. T.; Guhr, M.; Kanter, E. P.; Blaga, C.; Bostedt, C.; Bozek, J. D.; Bucksbaum, P. H.; Buth, C.; Chen, M.; Coffee, R.; Cryan, J.; DiMauro, L.; Glownia, M.; Hosler, E.; Kukk, E.; Leone, S. R.; McFarland, B.; Messerschmidt, M.; Murphy, B.; Petrovic, V.; Rolles, D.; Berrah, N.; Chemical Sciences and Engineering Division; Western Michigan Univ.; LBNL; Ohio State Univ.; Louisiana State Univ.; LLNL; Univ. of Turku; Univ. of California at Berkeley; Max Planck Advanced Study Group, CFEL; LCLS

    2010-06-23

    Sequential multiple photoionization of the prototypical molecule N2 is studied with femtosecond time resolution using the Linac Coherent Light Source (LCLS). A detailed picture of intense x-ray induced ionization and dissociation dynamics is revealed, including a molecular mechanism of frustrated absorption that suppresses the formation of high charge states at short pulse durations. The inverse scaling of the average target charge state with x-ray peak brightness has possible implications for single-pulse imaging applications.

  17. Ionization and dissociation dynamics of vinyl bromide probed by femtosecond extreme ultraviolet transient absorption spectroscopy

    SciTech Connect

    Lin, Ming-Fu; Neumark, Daniel M.; Gessner, Oliver; Leone, Stephen R.

    2014-02-14

    Strong-field induced ionization and dissociation dynamics of vinyl bromide, CH{sub 2}=CHBr, are probed using femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy. Strong-field ionization is initiated with an intense femtosecond, near infrared (NIR, 775 nm) laser field. Femtosecond XUV pulses covering the photon energy range of 50-72 eV probe the subsequent dynamics by measuring the time-dependent spectroscopic features associated with transitions of the Br (3d) inner-shell electrons to vacancies in molecular and atomic valence orbitals. Spectral signatures are observed for the depletion of neutral C{sub 2}H{sub 3}Br, the formation of C{sub 2}H{sub 3}Br{sup +} ions in their ground (X{sup ~}) and first excited (A{sup ~}) states, the production of C{sub 2}H{sub 3}Br{sup ++} ions, and the appearance of neutral Br ({sup 2}P{sub 3/2}) atoms by dissociative ionization. The formation of free Br ({sup 2}P{sub 3/2}) atoms occurs on a timescale of 330 ± 150 fs. The ionic A{sup ~} state exhibits a time-dependent XUV absorption energy shift of ∼0.4 eV within the time window of the atomic Br formation. The yield of Br atoms correlates with the yield of parent ions in the A{sup ~} state as a function of NIR peak intensity. The observations suggest that a fraction of vibrationally excited C{sub 2}H{sub 3}Br{sup +} (A{sup ~}) ions undergoes intramolecular vibrational energy redistribution followed by the C–Br bond dissociation. The C{sub 2}H{sub 3}Br{sup +} (X{sup ~}) products and the majority of the C{sub 2}H{sub 3}Br{sup ++} ions are relatively stable due to a deeper potential well and a high dissociation barrier, respectively. The results offer powerful new insights about orbital-specific electronic processes in high field ionization, coupled vibrational relaxation and dissociation dynamics, and the correlation of valence hole-state location and dissociation in polyatomic molecules, all probed simultaneously by ultrafast table-top XUV spectroscopy.

  18. Electron-Impact Ionization of Multicharged Ions: Cross-Sections Data from Oak Ridge National Laboratory (ORNL) and the Controlled Fusion Atomic Data Center (CFADC)

    DOE Data Explorer

    This website presents experimental ionization cross sections measured using the Electron-Ion Crossed Beams apparatus in the Multicharged Ion Research Facility (MIRF) at the Physics Division of Oak Ridge National Laboratory (ORNL). The data are given in both graphical and tabular form along with the reference to the original publication of the experimental results. Also presented in the figures are theoretical cross sections supporting the experiments. For details of the theoretical work, refer to the original publication given for the particular experiment. These pages are based primarily on three technical memorandums issued by ORNL: 1(D. H. Crandall, R. A. Phaneuf, and D. C. Gregory, Electron Impact Ionization of Multicharged Ions, ORNL/TM-7020, Oak Ridge National Laboratory, 1979; 2) D. C. Gregory, D. H. Crandall, R. A. Phaneuf, A. M. Howald, G. H. Dunn, R. A. Also presented are more recent (1993-present) data, both published and unpublished. The data pages feature dynamic plotting, allowing the user to choose which sets of data to plot and zoom in on regions of interest within the plot. [Taken from http://www-cfadc.phy.ornl.gov/xbeam/index.html

  19. UV laser multiphoton ionization--dissociation of phenylsilane and its homogeneous dimers

    NASA Astrophysics Data System (ADS)

    Kosmidis, Constantine; Philis, John G.

    1998-01-01

    Homogeneous dimers of phenylsilane, formed in a rare-gas seeded supersonic expansion have been studied by laser resonant two-photon ionization combined with a time-of-flight mass spectrometer. The resonant intermediate states are the S1 (270 nm) and S2 (210 nm) ones. The ionization of phenylsilane monomer is inefficient at 210 nm whereas phenylsilane homo-dimers are resonantly ionized with high efficiency at this wavelength region. The wavelength dependence of the dimer at S1<-- S0 origin region implies the existence of at least two, almost isoenergetic, dimer conformers in the molecular beam. Photoionization of phenylsilane dimer induces chemical reactions within the dimer. The detected dissociation channels have to do with -SiH3 and -C6H6 loss and proton-transfer. Van der Waals fragmentation (evaporation of a neutral phenylsilane) is also taking place.

  20. Electron-impact ionization of neon at low projectile energy: an internormalized experiment and theory for a complex target.

    PubMed

    Pflüger, Thomas; Zatsarinny, Oleg; Bartschat, Klaus; Senftleben, Arne; Ren, Xueguang; Ullrich, Joachim; Dorn, Alexander

    2013-04-12

    As a fundamental test for state-of-the-art theoretical approaches, we have studied the single ionization (2p) of neon at a projectile energy of 100 eV. The experimental data were acquired using an advanced reaction microscope that benefits from high efficiency and a large solid-angle acceptance of almost 4π. We put special emphasis on the ability to measure internormalized triple-differential cross sections over a large part of the phase space. The data are compared to predictions from a second-order hybrid distorted-wave plus R-matrix model and a fully nonperturbative B-spline R-matrix (BSR) with pseudostates approach. For a target of this complexity and the low-energy regime, unprecedented agreement between experiment and the BSR model is found. This represents a significant step forward in the investigation of complex targets. PMID:25167263

  1. Large-scale B-spline R-matrix calculations of electron impact excitation and ionization processes in complex atoms

    NASA Astrophysics Data System (ADS)

    Zatsarinny, Oleg

    2013-09-01

    In recent years, the B-spline R-matrix (BSR) method has been applied to the treatment of a large number of atomic structure and electron-atom collision problems. Characteristic features of the BSR approach include the use of B-splines as a universal basis to describe the projectile electron inside the R-matrix box and the employment of term-dependent, and hence non-orthogonal, orbitals to construct the target states. The latter flexibility has proven to be of crucial importance for complex targets with several partially filled subshells. The published computer code has since been updated and extended to allow for a fully relativistic description at the level of the Dirac-Coulomb hamiltonian. Also, the systematic inclusion of a large number of pseudo-states in the close-coupling expansion has made it possible to extend the range of applicability from elastic and inelastic low-energy near-threshold phenomena to intermediate energies (up to several times the ionization threshold) and, in particular, to describe ionization processes as well. The basic ideas of the BSR approach will be reviewed, and its application will be illustrated for a variety of targets. Particular emphasis will be placed on systems of relevance for applications in gaseous electronics, such as the generation of complete datasets for electron collisions with the heavy noble gases Ne-Xe. Many of our data, which are needed for the description of transport processes in plasmas, are available through the LXCat database. This work was performed in collaboration with Klaus Bartschat. It is supported by the National Science Foundation under Grant No. PHY-1212450 and the XSEDE Allocation PHY-090031.

  2. STORAGE RING CROSS SECTION MEASUREMENTS FOR ELECTRON IMPACT SINGLE AND DOUBLE IONIZATION OF Fe{sup 13+} AND SINGLE IONIZATION OF Fe{sup 16+} AND Fe{sup 17+}

    SciTech Connect

    Hahn, M.; Novotny, O.; Savin, D. W.; Becker, A.; Grieser, M.; Krantz, C.; Repnow, R.; Wolf, A.; Bernhardt, D.; Mueller, A.; Schippers, S.; Spruck, K.; Lestinsky, M.

    2013-04-10

    We report measurements of electron impact ionization for Fe{sup 13+}, Fe{sup 16+}, and Fe{sup 17+} over collision energies from below threshold to above 3000 eV. The ions were recirculated using an ion storage ring. Data were collected after a sufficiently long time that essentially all the ions had relaxed radiatively to their ground state. For single ionization of Fe{sup 13+}, we find that previous single pass experiments are more than 40% larger than our results. Compared to our work, the theoretical cross section recommended by Arnaud and Raymond is more than 30% larger, while that of Dere is about 20% greater. Much of the discrepancy with Dere is due to the theory overestimating the contribution of excitation-autoionization via n = 2 excitations. Double ionization of Fe{sup 13+} is dominated by direct ionization of an inner shell electron accompanied by autoionization of a second electron. Our results for single ionization of Fe{sup 16+} and Fe{sup 17+} agree with theoretical calculations to within the experimental uncertainties.

  3. Precision Measurement of the Ionization and Dissociation Energies of H_2, HD and D_2

    NASA Astrophysics Data System (ADS)

    Sprecher, Daniel; Liu, Jinjun; Merkt, Frédéric; Jungen, Christian; Ubachs, Wim

    2010-06-01

    The ionization and dissociation energies of H_2, HD and D_2 are benchmark quantities in molecular quantum mechanics. Comparison between experimental and theoretical values for these quantities has a long history starting with the early measurement of Beutler and the calculations of James and Coolidge. Transition wave numbers from the EF ^1Σ g^+ (v=0,N=0,1) state to selected np Rydberg states (n ≈ 60) below the X+ ^2Σ^+u (v^+=0,N^+=0,1)} ionization threshold have been measured in H_2, HD and D_2 at a precision better than 10 MHz (0.0003 cm-1). Combining the results with previous experimental and theoretical data for other energy level intervals, the ionization and dissociation energies of H_2, HD and D_2 could be determined at an absolute accuracy of better than 20 MHz. These new results represent an improvement over previous experimental results by more than one order of magnitude and the most precise values of dissociation and ionization energies measured to date in a molecular system. The results therefore offer the opportunity of a comparison with theoretical values. In particular they will be compared to the latest ab initio calculations which include nonadiabatic, relativistic and radiative effects. The comparison indicates that relativistic and radiative quantum electrodynamics corrections of order up to α^4 are needed to account for the experimental results. H. Beutler, Z. Phys. Chem. 29, 315 (1935) H. M. James and A. S. Coolidge, J. Chem. Phys. 1, 825 (1933) J. Liu, E. J. Salumbides, U. Hollenstein, J. C. J. Koelemeij, K. S. E. Eikema, W. Ubachs, and F. Merkt, J. Chem. Phys. 130, 174306 (2009) J. Liu, D. Sprecher, Ch. Jungen, W. Ubachs, and F. Merkt, submitted to J. Chem. Phys. K. Piszczatowski, G. Łach, M. Przybytek, J. Komasa, K. Pachucki, and B. Jeziorski, J. Chem. Theory Comput. 5, 3039 (2009)

  4. Floquet surface hopping: Laser-driven dissociation and ionization dynamics of H2 +

    NASA Astrophysics Data System (ADS)

    Fiedlschuster, T.; Handt, J.; Schmidt, R.

    2016-05-01

    A quantum-classical approach is developed to describe the strong-field molecular dynamics of H2 +, taking into account all degrees of freedom and simultaneously dissociation as well as ionization. The electron and nuclei are treated correlated, by propagating the nuclei stochastically on potential energy surfaces. It is demonstrated that Floquet surface hopping (FSH) is particularly well suited to describe the laser-driven dynamics. The method is tested against exact solutions of the time-dependent Schrödinger equation, where available. In addition, the FSH results are in excellent agreement with recent experimental data of the dissociation and ionization dynamics of H2 +. As an additional issue of this work, the primary importance of the focal volume average is worked out for the understanding of experimental results. It determines the gross features of the experimental spectra and provides also a natural explanation of the puzzling saturation effect in the dissociation spectra, observed experimentally. Future applications and further extensions of the method are discussed.

  5. Intensity dependence of the attosecond control of the dissociative ionization of D2

    NASA Astrophysics Data System (ADS)

    Li, H.; Alnaser, A. S.; Tong, X. M.; Betsch, K. J.; Kübel, M.; Pischke, T.; Förg, B.; Schötz, J.; Süßmann, F.; Zherebtsov, S.; Bergues, B.; Kessel, A.; Trushin, S. A.; Azzeer, A. M.; Kling, M. F.

    2014-06-01

    Light-field driven electron localization in deuterium molecules in intense near single-cycle laser fields is studied as a function of the laser intensity. The emission of D+ ions from the dissociative ionization of D2 is interrogated with single-shot carrier-envelope phase (CEP)-tagged velocity map imaging. We explore the reaction for an intensity range of (1.0-2.8) × 1014 W cm-2, where laser-driven electron recollision leads to the population of excited states of D2+. Within this range we find the onset of dissociation from 3σ states of D2+ by comparing the experimental data to quantum dynamical simulations including the first eight states of D2+. We find that dissociation from the 3σ states yields D+ ions with kinetic energies above 8 eV. Electron localization in the dissociating molecule is identified through an asymmetry in the emission of D+ ions with respect to the laser polarization axis. The observed CEP-dependent asymmetry indicates two mechanisms for the population of 3σ states: (1) excitation by electron recollision to the lower excited states, followed by laser-field excitation to the 3σ states, dominating at low intensities, and (2) direct excitation to the 3σ states by electron recollision, playing a role at higher intensities.

  6. Dissociative ionization at high laser intensities: importance of resonances and relaxation for fragmentation

    NASA Astrophysics Data System (ADS)

    Trushin, S. A.; Fuß, W.; Schmid, W. E.

    2004-10-01

    We investigated dissociative single and double ionization of the metal carbonyls Ni(CO)4, Fe(CO)5 and Cr(CO)6 in the gas phase by means of laser pulses of different durations (30-110 fs) and wavelengths (0.8 and 1.35 µm) at intensities of 2 × 1012-2 × 1014 W cm-2. The mass spectra show striking differences: for example, Fe(CO)5 strongly fragments at 0.8 µm but little at 1.35 µm, whereas for Ni(CO)4 fragmentation is higher at 1.35 µm than at 0.8 µm chromium carbonyl shows little fragmentation at both wavelengths. In other cases, fragmentation first decreases and then increases again with intensity. These and other phenomena, also published ones, can readily be understood from long-known principles, namely resonances in the parent ions, sometimes also in the neutral molecules, in particular if relaxations are also taken into account. We emphasize that fragmentation and ionization are two separate processes. We also point out that in the process of dissociative ionization in intense laser radiation, one should generally consider intermediate states, even if there is no one-photon resonance.

  7. Two-dimensional directional proton emission in dissociative ionization of H(2).

    PubMed

    Gong, Xiaochun; He, Peilun; Song, Qiying; Ji, Qinying; Pan, Haifeng; Ding, Jingxin; He, Feng; Zeng, Heping; Wu, Jian

    2014-11-14

    An intense phase-controlled orthogonally polarized two-color ultrashort laser pulse is used to singly ionize and dissociate H_{2} into a neutral hydrogen atom and a proton. Emission-direction and kinetic-energy dependent asymmetric dissociation of H_{2} is observed as a function of the relative phase of the orthogonally polarized two-color pulse. Significant asymmetric proton emission is measured in the direction between two polarization axes. Our numerical simulations of the time-dependent Schrödinger equation reproduce many of the observed features. The asymmetry is attributed to the coherent superposition of two-dimensional nuclear wave packets with opposite parities, which have the same energies and overlap in the same emission directions. PMID:25432039

  8. Vacuum ultraviolet studies of electron impact of helium Excitation of He n1P0 Rydberg series and ionization-excitation of He(+) nl Rydberg series

    NASA Technical Reports Server (NTRS)

    Shemansky, D. E.; Hall, D. T.; Ajello, J. M.; Franklin, B.

    1985-01-01

    The cross sections for the He I 1s2 1S-1snp 1P0 series have been measured using a relative flow method, with the absolute scale fixed by the H Ly-alpha dissociative excitation cross section standard. The results are compared with those obtained using a relative cross section data analysis by modified Born approximation, and good agreement is found. Cross sections for the ionization-excitation of the He II 121.51 nm and He II 164.04 nm transmissions have been measured, and the results strongly suggest that theoretical calculations of the reactions differ fundamentally from physical reality. The failure of the theory to describe experimental results stems from the neglect in the theory of electron correlation effects between the two orbital electrons.

  9. Copper fine-structure K-shell electron impact ionization cross sections for fast-electron diagnostic in laser-solid experiments

    SciTech Connect

    Palmeri, P.; Quinet, P.; Batani, D.

    2015-03-15

    The K-shell electron impact ionization (EII) cross section, along with the K-shell fluorescence yield, is one of the key atomic parameters for fast-electron diagnostic in laser-solid experiments through the K-shell emission cross section. In addition, copper is a material that has been often used in those experiments because it has a maximum total K-shell emission yield. Furthermore, in a campaign dedicated to the modeling of the K lines of astrophysical interest (Palmeri et al., 2012), the K-shell fluorescence yields for the K-vacancy fine-structure atomic levels of all the copper isonuclear ions have been calculated. In this study, the K-shell EII cross sections connecting the ground and the metastable levels of the parent copper ions to the daughter ions K-vacancy levels considered in Palmeri et al. (2012) have been determined. The relativistic distorted-wave (DW) approximation implemented in the FAC atomic code has been used for the incident electron kinetic energies up to 10 times the K-shell threshold energies. Moreover, the resulting DW cross sections have been extrapolated at higher energies using the asymptotic form proposed by Davies et al. (2013)

  10. An (e, 2e + ion) study of low-energy electron-impact ionization and fragmentation of tetrahydrofuran with high mass and energy resolutions

    SciTech Connect

    Ren, Xueguang Pflüger, Thomas; Weyland, Marvin; Baek, Woon Yoon; Rabus, Hans; Ullrich, Joachim; Dorn, Alexander

    2014-10-07

    We study the low-energy (E{sub 0} = 26 eV) electron-impact induced ionization and fragmentation of tetrahydrofuran using a reaction microscope. All three final-state charged particles, i.e., two outgoing electrons and one fragment ion, are detected in triple coincidence such that the momentum vectors and, consequently, the kinetic energies for charged reaction products are determined. The ionic fragments are clearly identified in the experiment with a mass resolution of 1 amu. The fragmentation pathways of tetrahydrofuran are investigated by measuring the ion kinetic energy spectra and the binding energy spectra where an energy resolution of 1.5 eV has been achieved using the recently developed photoemission electron source. Here, we will discuss the fragmentation reactions for the cations C{sub 4}H{sub 8}O{sup +}, C{sub 4}H{sub 7}O{sup +}, C{sub 2}H{sub 3}O{sup +}, C{sub 3}H{sub 6}{sup +}, C{sub 3}H{sub 5}{sup +}, C{sub 3}H{sub 3}{sup +}, CH{sub 3}O{sup +}, CHO{sup +}, and C{sub 2}H{sub 3}{sup +}.

  11. Copper fine-structure K-shell electron impact ionization cross sections for fast-electron diagnostic in laser-solid experiments

    NASA Astrophysics Data System (ADS)

    Palmeri, P.; Quinet, P.; Batani, D.

    2015-03-01

    The K-shell electron impact ionization (EII) cross section, along with the K-shell fluorescence yield, is one of the key atomic parameters for fast-electron diagnostic in laser-solid experiments through the K-shell emission cross section. In addition, copper is a material that has been often used in those experiments because it has a maximum total K-shell emission yield. Furthermore, in a campaign dedicated to the modeling of the K lines of astrophysical interest (Palmeri et al., 2012), the K-shell fluorescence yields for the K-vacancy fine-structure atomic levels of all the copper isonuclear ions have been calculated. In this study, the K-shell EII cross sections connecting the ground and the metastable levels of the parent copper ions to the daughter ions K-vacancy levels considered in Palmeri et al. (2012) have been determined. The relativistic distorted-wave (DW) approximation implemented in the FAC atomic code has been used for the incident electron kinetic energies up to 10 times the K-shell threshold energies. Moreover, the resulting DW cross sections have been extrapolated at higher energies using the asymptotic form proposed by Davies et al. (2013).

  12. An (e, 2e + ion) study of low-energy electron-impact ionization and fragmentation of tetrahydrofuran with high mass and energy resolutions.

    PubMed

    Ren, Xueguang; Pflüger, Thomas; Weyland, Marvin; Baek, Woon Yoon; Rabus, Hans; Ullrich, Joachim; Dorn, Alexander

    2014-10-01

    We study the low-energy (E0 = 26 eV) electron-impact induced ionization and fragmentation of tetrahydrofuran using a reaction microscope. All three final-state charged particles, i.e., two outgoing electrons and one fragment ion, are detected in triple coincidence such that the momentum vectors and, consequently, the kinetic energies for charged reaction products are determined. The ionic fragments are clearly identified in the experiment with a mass resolution of 1 amu. The fragmentation pathways of tetrahydrofuran are investigated by measuring the ion kinetic energy spectra and the binding energy spectra where an energy resolution of 1.5 eV has been achieved using the recently developed photoemission electron source. Here, we will discuss the fragmentation reactions for the cations C4H8O(+), C4H7O(+), C2H3O(+), C3H6(+), C3H5(+), C3H3(+), CH3O(+), CHO(+), and C2H3(+). PMID:25296813

  13. Vanadium fine-structure K-shell electron impact ionization cross sections for fast-electron diagnostic in laser–solid experiments

    SciTech Connect

    Palmeri, P.; Quinet, P.; Batani, D.

    2015-09-15

    The K-shell electron impact ionization (EII) cross section, along with the K-shell fluorescence yield, is one of the key atomic parameters for fast-electron diagnostic in laser–solid experiments through the K-shell emission cross section. In addition, in a campaign dedicated to the modeling of the K lines of astrophysical interest (Palmeri et al. (2012)), the K-shell fluorescence yields for the K-vacancy fine-structure atomic levels of all the vanadium isonuclear ions have been calculated. In this study, the K-shell EII cross sections connecting the ground and the metastable levels of the parent vanadium ions to the daughter ions K-vacancy levels considered in Palmeri et al. (2012) have been determined. The relativistic distorted-wave (DW) approximation implemented in the FAC atomic code has been used for the incident electron kinetic energies up to 20 times the K-shell threshold energies. Moreover, the resulting DW cross sections have been extrapolated at higher energies using the asymptotic behavior of the modified relativistic binary encounter Bethe model (MRBEB) of Guerra et al. (2012) with the density-effect correction proposed by Davies et al. (2013)

  14. Universal imaging: Dissociative ionization of polyatomic molecules, chemical dynamics beamline 9.0.2

    SciTech Connect

    Ahmed, M.; Chen, D.; Suits, A.G.

    1997-04-01

    A third endstation was recently added to the Chemical Dynamics beamline, designed to exploit the high flux broadband undulator light for a range of studies of reactive scattering, photochemistry and photoionization processes using time-of-flight mass spectroscopy coupled with position-sensitive detection. Two molecular beam sources are fixed at right angles, with the undulator light, or laser beams, intersecting the molecular beams at 45{degrees}. To date, beamline experiments have included a study of dissociative photoionization of a variety of molecules including N{sub 2}O and SF{sub 6}. In this mode, a single molecular beam source is used, with the tunable undulator light inducing, in SF{sub 6} for example, the process SF{sub 6} {r_arrow} SF{sub 6}{sup +} + e{sup {minus}} {r_arrow} SF{sub 5}{sup +} + F + e{sup {minus}}. The SF{sub 5}{sup +} ions are accelerated up the flight tube, mass selected and detected as a function of position on a phosphor screen viewed by a CCD camera. The position directly reveals the recoil speed (or translational energy release) and angular distribution for the dissociative ionization process. Furthermore, this measurement is obtained for all recoil speeds and angles simultaneously. Such detailed angular information has not previously been obtained for dissociative ionization processes; typically ion time-of-flight profiles are deconvoluted to yield rough insight into the angular distributions. The recorded image is actually a 2-dimensional projection of the nascent 3-dimensional velocity distribution, but established tomographic techniques enable the authors to reconstruct the 3-D distribution.

  15. Strong-field control of the dissociative ionization of N2O with near-single-cycle pulses

    NASA Astrophysics Data System (ADS)

    Kübel, M.; Alnaser, A. S.; Bergues, B.; Pischke, T.; Schmidt, J.; Deng, Y.; Jendrzejewski, C.; Ullrich, J.; Paulus, G. G.; Azzeer, A. M.; Kleineberg, U.; Moshammer, R.; Kling, M. F.

    2014-06-01

    The dissociative ionization of N2O by near-single-cycle laser pulses is studied using phase-tagged ion-ion coincidence momentum imaging. Carrier-envelope phase (CEP) dependences are observed in the absolute ion yields and the emission direction of nearly all ionization and dissociation pathways of the triatomic molecule. We find that laser-field-driven electron recollision has a significant impact on the dissociative ionization dynamics and results in pronounced CEP modulations in the dication yields, which are observed in the product ion yields after dissociation. The results indicate that the directional emission of coincident {{N}^{+}} and N{{O}^{+}} ions in the denitrogenation of the dication can be explained by selective ionization of oriented molecules. The deoxygenation of the dication with the formation of coincident N_{2}^{+} + {{O}^{+}} ions exhibits an additional shift in its CEP dependence, suggesting that this channel is further influenced by laser interaction with the dissociating dication. The experimental results demonstrate how few-femtosecond dynamics can drive and steer molecular reactions taking place on (much) longer time scales.

  16. VUV dissociative excitation cross sections of H2O, NH3, and CH4 by electron impact. [Vacuum Ultra-Violet

    NASA Technical Reports Server (NTRS)

    Morgan, H. D.; Mentall, J. E.

    1974-01-01

    Absolute excitation functions for excited fragments resulting from electron bombardment of H2O, NH3, and CH4 by low-energy electrons (0 to 300 eV) have been measured in the vacuum ultraviolet (1100 to 1950 A). The predominant emission for each molecule was the H Lyman-alpha line, while the O I, N I, C I, and C II emissions were at least an order of magnitude weaker. Absolute cross sections at 100 eV are given along with the appearance potential of the various processes and the possible dissociative-excitation channels through which such processes proceed.

  17. Compact ultrafast orthogonal acceleration time-of-flight mass spectrometer for on-line gas analysis by electron impact ionization and soft single photon ionization using an electron beam pumped rare gas excimer lamp as VUV-light source.

    PubMed

    Mühlberger, F; Saraji-Bozorgzad, M; Gonin, M; Fuhrer, K; Zimmermann, R

    2007-11-01

    Orthogonal acceleration time-of-flight mass spectrometers (oaTOFMS), which are exhibiting a pulsed orthogonal extraction of ion bunches into the TOF mass analyzer from a continuous primary ion beam, are well-suited for continuous ionization methods such as electron impact ionization (EI). Recently an electron beam pumped rare gas excimer lamp (EBEL) was introduced, which emits intensive vacuum UV (VUV) radiation at, e.g., 126 nm (argon excimer) and is well suited as the light source for soft single photon ionization (SPI) of organic molecules. In this paper, a new compact oaTOFMS system which allows switching between SPI, using VUV-light from an EBEL-light source, and conventional EI is described. With the oaTOFMS system, EBEL-SPI and EI mass spectral transients can be recorded at very high repetition rates (up to 100 kHz), enabling high duty cycles and therefore good detection efficiencies. By using a transient recorder card with the capability to perform on-board accumulation of the oaTOF transients, final mass spectra with a dynamic range of 106 can be saved to the hard disk at a rate of 10 Hz. As it is possible to change the ionization modes (EI and SPI) rapidly, a comprehensive monitoring of complex gases with highly dynamic compositions, such as cigarette smoke, is possible. In this context, the EI based mass spectra address the bulk composition (compounds such as water, oxygen, carbon dioxide, etc. in the up to percentage concentration range) as well as some inorganic trace gases such as argon, sulfur dioxide, etc. down to the low ppm level. The EBEL-SPI mass spectra on the other hand are revealing the organic composition down to the lower ppb concentration range. PMID:17900147

  18. A combined electron-ion spectrometer for studying complete kinematics of molecular dissociation upon shell selective ionization

    SciTech Connect

    Saha, K.; Banerjee, S. B.; Bapat, B.

    2013-07-15

    A combined electron-ion spectrometer has been built to study dissociation kinematics of molecular ions upon various electronic decay processes ensuing from ionization of neutral molecules. The apparatus can be used with various ionization agents. Ion time-of-flight (ToF) spectra arising from various electronic decay processes are acquired by triggering the ToF measurement in coincidence with energy analyzed electrons. The design and the performance of the spectrometer in a photoionization experiment is presented in detail. Electron spectra and ion time of flight spectra resulting from valence and 2p{sub 1/2} ionization of Argon and those from valence ionization of CO are presented to demonstrate the capability of the instrument. The fragment ion spectra show remarkable differences (both kinematic and cross sectional) dependent on the energy of the ejected electron, corresponding to various electron loss and decay mechanisms in dissociative photoionization of molecules.

  19. The Effect of the Argon Carrier Gas in the Multiphoton Dissociation-Ionization of Tetracene

    PubMed Central

    Poveda, Juan Carlos; Román, Alejandro San; Guerrero, Alfonso; Álvarez, Ignacio; Cisneros, Carmen

    2008-01-01

    The multiphoton dissociation-ionization of tetracene at 355 nm using 6.5 nanosecond laser pulses, with and without argon as a carrier gas (CG), has been studied and compared. Ion fragments were analyzed in a time-of-flight mass spectrometer and separated according to their mass-to-charge ratio (m/z). The results show that the dynamic of photodissociation at ∼1010 W cm−2 intensities is strongly influenced by the CG. The suppression of fragmentation channels primarily those relating to the formation of the CHm+ (m = 2, 4), C2H4+ and C5H4+2 ions. CH5+ and CH6+ were observed which have not been reported before in photodissociation tetracene experiments. PMID:19325732

  20. Detailed kinetic of CO2 dissociation and C ionization: application to atmospheric Martian entries

    NASA Astrophysics Data System (ADS)

    Annaloro, Julien; Bultel, Arnaud; Omaly, Pierre

    2014-05-01

    In order to calculate global rate coefficients for atmospheric Martian entries situations, a detailed kinetic model using a state-to-state approach is developped for two important processes: dissociation/recombinaison of CO2 and ionization/recombinaison of Carbon. The behavior of the species involved is governed by the general balance equation including forward and backward elementary processes whose rate coefficients are in part based on experimental data. Extrapolation methods are used when necessary. During the population densities time-evolution, a quasi steady state can be identified: a global rate coefficient can be derived only during this state. The rates therefore obtained are fitted under a modified Arrhenius law and some of them are finally compared with experimental results.

  1. Selective ionization/dissociation of oriented N2O molecules by asymmetric fs laser field.

    PubMed

    Kotsina, N; Kaziannis, S; Danakas, S; Kosmidis, C

    2013-09-14

    We report on the selective ionization of oriented nitrous oxide (N2O) molecules in gas phase by the use of an intense asymmetric two-color ω/2ω 40 fs laser field. By means of a time-of-flight mass spectrometer the induced N2O mass spectra have been recorded as a function of the relative phase of the two-color laser fields. It is found that the applied method facilitates the distinction of different dissociation channels that result in fragments with the same mass and kinetic energy. Thus, the potential of the employed technique for phase control of the molecular excitation for the case of N2O is explored. PMID:24050350

  2. Selective ionization/dissociation of oriented N2O molecules by asymmetric fs laser field

    NASA Astrophysics Data System (ADS)

    Kotsina, N.; Kaziannis, S.; Danakas, S.; Kosmidis, C.

    2013-09-01

    We report on the selective ionization of oriented nitrous oxide (N2O) molecules in gas phase by the use of an intense asymmetric two-color ω/2ω 40 fs laser field. By means of a time-of-flight mass spectrometer the induced N2O mass spectra have been recorded as a function of the relative phase of the two-color laser fields. It is found that the applied method facilitates the distinction of different dissociation channels that result in fragments with the same mass and kinetic energy. Thus, the potential of the employed technique for phase control of the molecular excitation for the case of N2O is explored.

  3. Dissociation reactions of protonated anthracycline antibiotics following electrospray ionization-tandem mass spectrometry

    NASA Astrophysics Data System (ADS)

    Sleno, Lekha; Campagna-Slater, Valerie; Volmer, Dietrich A.

    2006-09-01

    Fragmentation pathways of doxorubicin, a common cancer therapy agent, and three closely related analogs (epirubicin, daunorubicin, idarubicin) were compared using electrospray ionization with tandem mass spectrometry. This class of antibiotics with anti-tumour activity has important structural features, with a tetracyclic aromatic, polyketide portion, which is glycosylated with an amino sugar in order to exhibit its biological activity. Collision-induced dissociation spectra revealed very similar product ions for each analog, however, important differences were seen in the relative abundances and the ease at which certain fragments were formed. Fragment ions observed included those from cleavage of the glycosidic bond, loss of the side chain from the aglycone moiety, water losses and loss of a methyl radical. Following cleavage of the glycosidic bond, the charge can either reside on the aglycone portion or the sugar moiety, and each of these primary fragments undergoes several secondary dissociation pathways, depending on the collision energy. By ramping the collision voltage, we were able to correlate the changes in fragmentation behavior with small alterations in the structure of the precursor ion. The detailed study of the fragmentation behavior of doxorubicin was supported by accurate mass measurements, using an electrospray-time of flight instrument, as well as MS3 data from a quadrupole-linear ion trap mass spectrometer. Computational studies were also performed to help explain the role of certain functional groups in the fragmentation reactions.

  4. MALDI-MS of flavonoids: a systematic investigation of ionization and in-source dissociation mechanisms.

    PubMed

    Silva, Denise B; Lopes, Norberto P

    2015-01-01

    Matrix assisted laser desorption ionization (MALDI) is a technique widely employed in the analysis of proteins and peptides, and nowadays it has also been applied to small molecules. There is little significant information regarding the in-source dissociation processes on MALDI for natural products. Twenty-six flavonoids (flavanones, flavones and flavonols) were analyzed by MALDI using different methods (with different matrices) and without matrix to comprehend the in-source reactions and establish good analysis methods for these compounds. Depending on the class, structure and the laser intensity applied, methoxylated flavonoid aglycones can eliminate methyl radicals (˙CH3) in the source, such as flavonols, but lithium 2,4-dihydroxybenzoate matrix suppresses the ˙CH3 eliminations and retro-Diels-Alder cleavages in the source. All of the flavonoid O-glycosides evaluated herein eliminated the sugar in source, even in the presence of the matrix, and its product radical ions ([M-H-sugar](-)˙) were observed in the negative mode. The flavone C-glycosides suffered intense dissociation, which was reduced by the addition of a matrix and the application of low laser intensity, mainly in the negative mode. Depending on the hydroxyl substituents, the [M-H-H](-)˙ ion was observed with variable relative intensity in the spectra. PMID:25601691

  5. Dissociative ionization of JP-10 in a cross-flowing Ar/Xe plasma expansion

    NASA Astrophysics Data System (ADS)

    Jiao, Charles; Ganguly, Biswa; Garscadden, Alan

    2007-10-01

    JP-10 (C10H16), a synthetic fuel composed almost exclusively of exo-tetrahydrodicyclopentadiene, has been widely used in missiles, supersonic-combustion ramjets and pulse-detonation engines. Although many combustion research studies have been carried out on JP-10, its detailed combustion mechanism remains to be explored. As plasma-assisted ignition and combustion have been of great interest in recent years, and topics on the roles played by charged species in ignition/combustion are being revisited, it is appropriate to study charged particle collisions with the fuel molecule. Previously we have investigated the electron impact ionization of JP-10. In the current study we examine the formation of ion fragments from JP-10 by adding the fuel to a nozzle-formed expansion of Ar or Xe plasma. Dependences of fragment ion intensities on the rf-power will be presented. Mechanisms for the ion formation will be discussed based on the interpretation of the ion intensity profiles showing both exothermic and endothermic characteristics, and on results from additional measurements including optical emission and plasmas with Ar/N2 mixtures in the same configuration.

  6. Mass-spectrometric study of the electron-impact-induced fragmentation of the tryptophan molecule

    NASA Astrophysics Data System (ADS)

    Vukstich, V. S.; Romanova, L. G.; Megela, I. G.; Snegursky, A. V.

    2014-03-01

    The formation of ion products upon single and dissociative electron-impact ionization of the tryptophan (C11H12N2O2) molecule has been studied using mass-spectrometric techniques. The mass-spectrum of tryptophan has been obtained and interpreted, and the near-threshold ion yields from the initial molecule and the main products of its electron-impact ionization have been measured. The absolute values of ionization energy of the initial tryptophan molecule and the appearance potentials of its main fragment ions have been determined. The influence of exposure to a high-energy beam of accelerated electrons on the resulting mass spectra of initial molecule has been studied.

  7. Multielectron dissociative ionization of CH3I clusters under moderate intensity ps laser irradiation

    NASA Astrophysics Data System (ADS)

    Karras, G.; Kosmidis, C.

    2010-02-01

    The interaction of 35 ps laser pulses with methyl iodide clusters in the intensity region of 1012-3 × 1013 W/cm2 is studied at [lambda] = 266, 532 and 1064 nm by means of time-of-flight mass spectrometry. At [lambda] = 532 and 1064 nm the multielectron dissociative ionization (MEDI) of clusters results in highly charged atomic fragment (up to I7+) ion production of high kinetic energy. The explosion of the multiple charged cluster ions is found to be isotropic, while an asymmetric charge distribution prior to their fragmentation is observed. Moreover, negative ion formation is observed. The MEDI of clusters exhibits a dependence on laser polarization and the intensity thresholds for the observation of the fragment ions are determined for linear and circular laser polarization. These intensity thresholds are found to be about three orders of magnitude lower than those reported by experiments with 35 ps laser pulses on CH3I monomers. For the observed MEDI of (CH3I)n clusters a mechanism is proposed. According to this mechanism, the clusters are initially single ionized by multiphoton absorption and an internal electric field is created within the cluster, which distorts the potential barriers. This distortion increases the probability for electron tunneling even at relatively low laser intensities, giving thus rise to the formation of negatively charged moieties within the clusters, which prevent the cluster elongation and facile further the tunneling process. This procedure results in a higher distortion of the internal barriers and an increased ionization of the clusters, which, due to increased repulsive forces, finally fragment leading to multiple charged high kinetic energy fragment ion production.

  8. A generalized version of the Rankine-Hugoniot relations including ionization, dissociation and related phenomena

    NASA Technical Reports Server (NTRS)

    Nieuwenhuijzen, H.; De Jager, C.; Cuntz, M.; Lobel, A.; Achmad, L.

    1993-01-01

    For purposes of computing shocks in stellars atmospheres and winds we have developed a generalized version of the Rankine-Hugoniot relations including ionization, dissociation, radiation and related phenomena such as excitation, rotation and vibration of molecules. The new equations are given in analytical form. They are valid as long as the internal energy E, the total pressure P, and the first adiabatic coefficient gamma(sub 1) can be evaluated. However, we have not treated shock structures. In the case of non-LTE we have to employ an approximation for gamma(sub 1) because in that case no definition exists. Our new version of the Rankine-Hugoniot relations can easily be used for many purposes including ab-initio modeling. In our derivation we introduce a parameter gamma(sub H), which is definded as the ratio of the enthalpy H (sometimes called heat function w) to the internal energy E (sometimes called U). Using this parameter we solve the equations for changing mu and (d(natural log P)/d(natural log rho))(sub ad) identically equal to gamma(sub 1) on both sides of the shock. Both gamma(sub H) and gamma(sub 1), and also mu are functions of pressure P and temperature T. We present: (1) the derivation, (2) examples of gamma(sub 1) (P,T) and gamma(sub H) (P,T) which include/exclude ionization and radiation, and (3) as an example the differences in post-shock parameters as function of the pre-shock temperature for the case with ionization and without radiation.

  9. Low energy (0-4 eV) electron impact to N{sub 2}O clusters: Dissociative electron attachment, ion-molecule reactions, and vibrational Feshbach resonances

    SciTech Connect

    Vizcaino, Violaine; Denifl, Stephan; Maerk, Tilmann D.; Scheier, Paul; Illenberger, Eugen

    2010-10-21

    Electron attachment to clusters of N{sub 2}O in the energy range of 0-4 eV yields the ionic complexes [(N{sub 2}O){sub n}O]{sup -}, [(N{sub 2}O){sub n}NO]{sup -}, and (N{sub 2}O){sub n}{sup -} . The shape of the ion yields of the three homologous series differs substantially reflecting the different formation mechanisms. While the generation of [(N{sub 2}O){sub n}O]{sup -} can be assigned to dissociative electron attachment (DEA) of an individual N{sub 2}O molecule in the target cluster, the formation of [(N{sub 2}O){sub n}NO]{sup -} is interpreted via a sequence of ion molecule reactions involving the formation of O{sup -} via DEA in the first step. The nondecomposed complexes (N{sub 2}O){sub n}{sup -} are preferentially formed at very low energies (below 0.5 eV) as a result of intramolecular stabilization of a diffuse molecular anion at low energy. The ion yields of [(N{sub 2}O){sub n}O]{sup -} and (N{sub 2}O){sub n}{sup -} versus electron energy show sharp peaks at the threshold region, which can be assigned to vibrational Feshbach resonances mediated by the diffuse anion state as already observed in an ultrahigh resolution electron attachment study of N{sub 2}O clusters [E. Leber, S. Barsotti, J. Boemmels, J. M. Weber, I. I. Fabrikant, M.-W. Ruf, and H. Hotop, Chem. Phys. Lett. 325, 345 (2000)].

  10. Strong-Field Induced Dissociative Ionization of Vinyl Bromide Probed by Femtosecond Extreme Ultraviolet (xuv) Transient Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Lin, Ming-Fu; Neumark, Daniel; Leone, Stephen R.; Gessner, Oliver

    2014-06-01

    A table-top high harmonic XUV light source (50 eV to 70 eV) has been successfully utilized to explore the ultrafast dynamics of vinyl bromide (CH2=CHBr) with electronic state specificity and elemental sensitivity. Strong-field ionization (SFI) provides a method to produce ions in different ionic states. The production and dissociation dynamics of these ionic states are investigated by femtosecond XUV transient absorption spectroscopy. The XUV photons probe the time-dependent spectroscopic features associated with transitions of the Br (3d) inner-shell electrons to vacancies in molecular and atomic valence orbitals. The experimental observation shows that two ionic states are produced by SFI. The first ionic excited state is dissociative, leading to C-Br bond dissociation which is observed in real time as a shift in the absorption energy. The results offer powerful new insights about orbital-specific electronic processes in high field ionization, coupled vibrational relaxation and dissociation dynamics, and the correlation of valence hole-state location and dissociation in polyatomic molecules, all probed simultaneously by ultrafast table-top XUV spectroscopy.

  11. Dissociation and ionization in capture of antiprotons by the hydrogen molecular ion

    NASA Astrophysics Data System (ADS)

    Cohen, James S.

    2005-05-01

    Antiprotonic atoms and anti-hydrogen are hot areas of current experimental research. Cross sections for antiproton capture will soon be measured directly for the first time by the ASACUSA collaboration at the CERN antiproton decelerator and trap. In the present work [1], cross sections and initial quantum number distributions are calculated for capture of the antiproton (p) and the negative muon (^-) by the hydrogen molecular ion H2^+ using the fermion molecular dynamics (FMD) method. The capture of p is found to be almost entirely adiabatic, occurring via target dissociation without ionization, but nonadiabatic effects are found to play a significant role in the capture of ^-, especially at the higher capture energies. Generally good agreement is obtained with the recent adiabatic classical-trajectory Monte Carlo (CTMC-a) calculation of Sakimoto [2]. The capture properties of H2^+ are shown to be completely different from those previously calculated for both the H atom and neutral H2 molecule. Proposed experiments [3] on p capture by H, H2 and H2^+, at the same relative collision energies, will provide a major test of our theoretical understanding [4].[1] J.S. Cohen, J. Phys. B (to be published).[2] K. Sakimoto, J. Phys. B 37, 2255 (2004).[3] Y. Yamazaki et al., Nucl. Instrum. Methods B 154, 174 (1999); 214, 196 (2004); Hyperfine Interact. 138, 141 (2001).[4] J.S. Cohen, Rep. Prog. Phys. 67, 1769 (2004).

  12. Dissociative ionization of H2+ using intense femtosecond XUV laser pulses

    NASA Astrophysics Data System (ADS)

    Yue, Lun; Madsen, Lars Bojer

    2014-12-01

    The dissociative ionization of H2+ interacting with intense, femtosecond extreme-ultraviolet laser pulses is investigated theoretically. This is done by numerical propagation of the time-dependent Schrödinger equation for a collinear one-dimensional model of H2+, with electronic and nuclear motion treated exactly within the limitations of the model. The joint energy spectra (JESs) are extracted for the fragmented electron and nuclei by means of the time-dependent surface flux method. The dynamic interference effect, which was first observed in one-electron atomic systems, is in the present work observed for H2+, emerging as interference patterns in the JESs. The photoelectron and the nuclear energy spectra are obtained by integration of the JESs. Without the JESs, the photoelectron spectrum itself is shown to be inadequate for the observation of the dynamic interference effect. The resulting JESs are analyzed in terms of two models. In one model the wave function is expanded in terms of the "essential" states of the system, consisting of the ground state and the continuum states, allowing for the interpretation of the main features in the JESs in terms of dynamic interference. In the second model the photoelectron spectra from fixed-nuclei calculations are used to reproduce some features of the JESs using simple reflection arguments. The range of validity of these models is discussed and it is shown that the consideration of the population of excited vibrational states is crucial for understanding the structures of the JESs.

  13. Coherent Phase Control of the Ionization and Dissociation of Vinyl Chloride

    NASA Astrophysics Data System (ADS)

    Gordon, Robert J.; Barge, Vishal J.; Hu, Zhan; Willig, Joyce

    2006-03-01

    Two-pathway quantum interference was used to control the photochemical reactions of vinyl chloride (C2H3Cl, VCl). A molecular beam of VCl was irradiated simultaneously with 532 and 177 nm laser light, produced from the second and sixth harmonics of a Nd:YAG laser. The relative phase of the visible and UV lasers was adjusted by passing them through a cell containing a variable pressure of hydrogen gas, and the parent and fragment (C2H3 and HCl) ions of VCl were detected with a time-of-flight mass spectrometer. The phase lags between different pairs of modulated ion signals depended on the location of the laser focus. This variation of the phase lags was produced by the axial spatial phase of the focused laser beam. A non-zero phase lag between the parent and fragment ions produced when the laser was focused in the center of the spectrometer slit is indicative of coherent control of the branching between ionization and dissociation.

  14. Dissociative ionization and angular distributions of CS2 and its ions

    NASA Astrophysics Data System (ADS)

    Graham, P.; Ledingham, K. W. D.; Singhal, R. P.; Smith, D. J.; Wang, S. L.; McCanny, T.; Kilic, H. S.; Langley, A. J.; Taday, P. F.; Kosmidis, C.

    1998-12-01

    The dissociative ionization of CS2 has been investigated at several different wavelengths (375, 750, 395, and 790 nm), for pulse-widths as short as 50fs, and laser intensities in the range of (2.2×1013-3×1016) W/cm2. It is found from the various mass spectra that fragmentation is relatively more pronounced at shorter wavelengths, whilst at longer wavelengths, the parent dominates. Another interesting feature, occurring in the data and literature, is the presence of an S2+ ion at wavelengths less than about 532 nm, and near total absence at wavelengths longer than this. Angular distributions are presented for both 395 and 790 nm. Sn+-ions fragment along the polarization direction, while the Cn+-ions fragment perpendicularly to it, providing a way of distinguishing the different fragments produced in the coulomb explosion process. Finally, distribution widths decrease with higher charge states of the ions, implying that they are more aligned with the field.

  15. Assessment of two-temperature kinetic model for dissociating and weakly-ionizing nitrogen

    NASA Technical Reports Server (NTRS)

    Park, C.

    1986-01-01

    The validity of the author's two-temperature, chemical/kinetic model which the author has recently improved is assessed by comparing the calculated results with the existing experimental data for nitrogen in the dissociating and weakly ionizing regime produced behind a normal shock wave. The computer program Shock Tube Radiation Program (STRAP) based on the two-temperature model is used in calculating the flow properties behind the shock wave and the Nonequilibrium Air Radiation (NEQAIR) program, in determining the radiative characteristics of the flow. Both programs were developed earlier. Comparison is made between the calculated and the existing shock tube data on (1) spectra in the equilibrium region, (2) rotational temperature of the N2(+) B state, (3) vibrational temperature of the N2(+) B state, (4) electronic excitation temperature of the N2 B state, (5) the shape of time-variation of radiation intensities, (6) the times to reach the peak in radiation intensity and equilibrium, and (7) the ratio of nonequilibrium to equilibrium radiative heat fluxes. Good agreement is seen between the experimental data and the present calculation except for the vibrational temperature. A possible reason for the discrepancy is given.

  16. Precision measurements of ionization and dissociation energies by extrapolation of Rydberg series: from H2 to larger molecules.

    PubMed

    Sprecher, D; Beyer, M; Merkt, F

    2013-01-01

    Recent experiments are reviewed which have led to the determination of the ionization and dissociation energies of molecular hydrogen with a precision of 0.0007 cm(-)1 (8 mJ/mol or 20 MHz) using a procedure based on high-resolution spectroscopic measurements of high Rydberg states and the extrapolation of the Rydberg series to the ionization thresholds. Molecular hydrogen, with only two protons and two electrons, is the simplest molecule with which all aspects of a chemical bond, including electron correlation effects, can be studied. Highly precise values of its ionization and dissociation energies provide stringent tests of the precision of molecular quantum mechanics and of quantum-electrodynamics calculations in molecules. The comparison of experimental and theoretical values for these quantities enable one to quantify the contributions to a chemical bond that are neglected when making the Born-Oppenheimer approximation, i.e. adiabatic, nonadiabatic, relativistic, and radiative corrections. Ionization energies of a broad range of molecules can now be determined experimentally with high accuracy (i.e. about 0.01 cm(-1)). Calculations at similar accuracies are extremely challenging for systems containing more than two electrons. The combination of precision measurements of molecular ionization energies with highly accurateab initio calculations has the potential to provide, in future, fully reliable sets of thermochemical quantities for gas-phase reactions. PMID:23967701

  17. Following electron impact excitations of single Os, Pt, Hg, Pb and Po atom L subshells ionization cross section calculations by using Lotz's equation

    NASA Astrophysics Data System (ADS)

    Aydinol, M.; Aydeniz, D.

    2016-03-01

    L shell ionization cross section and Li subshells ionization cross sections of Os, Pt, Hg, Pb, Po atoms calculated. For each atom, ten different electron impacty energy values Eoi used. Calculations carried out by using nonrelativistic Lotz equation in Matlab. Ionization cross section values obtained for Eoi values in the energy range of ELi ≤Eoi≤4ELi for each atom. Starting allmost from Eoi = ELi (i = 1,2,3) values of the each subshell ionization threshold energy, ionization cross section are increasing rapidly with Eoi. For a fixed Eoi = 3. ELi values, while Z increases from Z = 76 to Z = 84, ionization cross section are decrease. These results help to understand some results which obtained from other electron-sigle atom impact studies on σLi subshells.

  18. Surface-Induced Dissociation of Ions Produced by Matrix-Assisted Laser Desorption Ionization in a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

    SciTech Connect

    Laskin, Julia; Beck, Kenneth M.; Hache, John J.; Futrell, Jean H.

    2004-01-15

    Intermediate pressure matrix assisted laser ionization (MALDI) source was constructed and interfaced with a 6T Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) specially configured for surface-induced dissociation (SID) studies.

  19. Two-centre partial-wave calculations for the multiply differential cross section of the simple ionization of diatomic lithium Li2 by fast electron impact

    NASA Astrophysics Data System (ADS)

    Elboudali, F.; Joulakian, B.

    2001-12-01

    The (e, 2e) ionization of diatomic lithium Li2 by fast electrons is studied by applying, for the slow ejected electron, an asymptotically exact partial-wave description, which takes into account the diatomic nature of the problem. The ionization is considered as a vertical transition from the lowest vibrational and rotational level of the fundamental electronic state 1Σg+ of Li2 to the fundamental 2Σg+ state of Li2+. After verification of the procedure on the (e, 2e) ionization of diatomic hydrogen H2 for which experimental and theoretical results exist we present the particularities and favourable directions for Li2 targets.

  20. Tracking dissociation dynamics of strong-field ionized 1,2-dibromoethane with femtosecond XUV transient absorption spectroscopy.

    PubMed

    Chatterley, Adam S; Lackner, Florian; Neumark, Daniel M; Leone, Stephen R; Gessner, Oliver

    2016-06-01

    Using femtosecond time-resolved extreme ultraviolet absorption spectroscopy, the dissociation dynamics of the haloalkane 1,2-dibromoethane (DBE) have been explored following strong field ionization by femtosecond near infrared pulses at intensities between 7.5 × 10(13) and 2.2 × 10(14) W cm(-2). The major elimination products are bromine atoms in charge states of 0, +1, and +2. The charge state distribution is strongly dependent on the incident NIR intensity. While the yield of neutral fragments is essentially constant for all measurements, charged fragment yields grow rapidly with increasing NIR intensities with the most pronounced effect observed for Br(++). However, the appearance times of all bromine fragments are independent of the incident field strength; these are found to be 320 fs, 70 fs, and 30 fs for Br˙, Br(+), and Br(++), respectively. Transient molecular ion features assigned to DBE(+) and DBE(++) are observed, with dynamics linked to the production of Br(+) products. Neutral Br˙ atoms are produced on a timescale consistent with dissociation of DBE(+) ions on a shallow potential energy surface. The appearance of Br(+) ions by dissociative ionization is also seen, as evidenced by the simultaneous decay of a DBE(+) ionic species. Dicationic Br(++) products emerge within the instrument response time, presumably from Coulomb explosion of triply charged DBE. PMID:27183104

  1. Calculation of laser induced impulse based on the laser supported detonation wave model with dissociation, ionization and radiation

    NASA Astrophysics Data System (ADS)

    Li, Gan; Cheng, Mousen; Li, Xiaokang

    2014-03-01

    In the laser intensity range that the laser supported detonation (LSD) wave can be maintained, dissociation, ionization and radiation take a substantial part of the incidence laser energy. There is little treatment on the phenomenon in the existing models, which brings obvious discrepancies between their predictions and the experiment results. Taking into account the impact of dissociation, ionization and radiation in the conservations of mass, momentum and energy, a modified LSD wave model is developed which fits the experimental data more effectively rather than the existing models. Taking into consideration the pressure decay of the normal and the radial rarefaction, the laser induced impulse that is delivered to the target surface is calculated in the air; and the dependencies of impulse performance on laser intensity, pulse width, ambient pressure and spot size are indicated. The results confirm that the dissociation is the pivotal factor of the appearance of the momentum coupling coefficient extremum. This study focuses on a more thorough understanding of LSD and the interaction between laser and matter.

  2. Calculation of laser induced impulse based on the laser supported detonation wave model with dissociation, ionization and radiation

    SciTech Connect

    Gan, Li Mousen, Cheng; Xiaokang, Li

    2014-03-15

    In the laser intensity range that the laser supported detonation (LSD) wave can be maintained, dissociation, ionization and radiation take a substantial part of the incidence laser energy. There is little treatment on the phenomenon in the existing models, which brings obvious discrepancies between their predictions and the experiment results. Taking into account the impact of dissociation, ionization and radiation in the conservations of mass, momentum and energy, a modified LSD wave model is developed which fits the experimental data more effectively rather than the existing models. Taking into consideration the pressure decay of the normal and the radial rarefaction, the laser induced impulse that is delivered to the target surface is calculated in the air; and the dependencies of impulse performance on laser intensity, pulse width, ambient pressure and spot size are indicated. The results confirm that the dissociation is the pivotal factor of the appearance of the momentum coupling coefficient extremum. This study focuses on a more thorough understanding of LSD and the interaction between laser and matter.

  3. Dissociative Ionization Mechanism and Appearance Energies in Adipic Acid Revealed by Imaging Photoelectron Photoion Coincidence, Selective Deuteration, and Calculations.

    PubMed

    Heringa, Maarten F; Slowik, Jay G; Prévôt, André S H; Baltensperger, Urs; Hemberger, Patrick; Bodi, Andras

    2016-05-26

    Adipic acid, a model compound for oxygenated organic aerosol, has been studied at the VUV beamline of the Swiss Light Source. Internal energy selected cations were prepared by threshold photoionization using vacuum ultraviolet synchrotron radiation and imaging photoelectron photoion coincidence spectroscopy (iPEPICO). The threshold photoelectron spectrum yields a vertical ionization energy (IE) of 10.5 eV, significantly above the calculated adiabatic IE of 8.6 eV. The cationic minimum is accessible after vertical ionization by H-transfer from one of the γ-carbons to a carbonyl oxygen and is sufficiently energetic to decay by water loss at the ionization onset. The slope of the breakdown curves, quantum chemical calculations, and selective deuteration of the carboxylic hydrogens establish the dissociative photoionization mechanism. After ionization, one γ-methylene hydrogen and the two carboxylic hydrogens are randomized prior to H2O loss. On the basis of the deuteration degree in the H2O + CO-loss product at higher energies, a direct water-loss channel without complete randomization also exists. The breakdown diagram and center of gravity of the H2O + CO-loss peak were modeled to obtain 0 K appearance energies of 10.77, 10.32, and 11.53 eV for H2O + CO loss, CH2COOH loss, and H2O + CH2COOH loss from adipic acid. These agree well with the CBS-QB3 calculated values of 10.68, 10.45, and 11.57 eV, respectively, which shows that threshold photoionization can yield energetics data as long as the dissociation is statistical, even when the parent ion cannot be observed. The results can be used as a starting point for a deeper understanding of the ionization and low-energy fragmentation of organic aerosol components. PMID:27100102

  4. MH 2+ṡ ion production from protonated polypeptides by electron impact: observation and determination of ionization energies and a cross-section

    NASA Astrophysics Data System (ADS)

    Budnik, Bogdan A.; Zubarev, Roman A.

    2000-01-01

    Irradiation of gas-phase MH + ions of polypeptides up to MW 3493 by 11 to 70 eV electrons produced further ionization: MH ++e -→MH 2+·+2 e -, with ionization thresholds of 11.4±0.5 eV for [Arg-8]-vasopressin (MW 1084), 10.7±0.5 eV for substance P (MW 1347), 11.4±0.6 eV for renin substrate (MW 1759) and 10.6±0.4 eV for melittin (MW 2846). The ionization cross-section of vasopressin MH + ions was found to be (1.3±0.4)·10 -15 cm 2 for 20 eV electrons. The gas-phase MH 2+ṡ ions are rather stable at room temperature, with lifetimes of hundreds of seconds at 10 -10 Torr.

  5. Electron-impact spectroscopy

    NASA Technical Reports Server (NTRS)

    Trajmar, S.

    1990-01-01

    The methods of electron impact spectroscopy and cross section measurements are discussed and compared to optical spectroscopy. A brief summary of the status of this field and the available data is given.

  6. Theoretical electron impact elastic, ionization and total cross sections for silicon hydrides, SiHx (x = 1, 2, 3, 4) and disilane, Si2H6 from threshold to 5 keV

    NASA Astrophysics Data System (ADS)

    Vinodkumar, M.; Limbachiya, C.; Korot, K.; Joshipura, K. N.

    2008-07-01

    In this article we report comprehensive calculations of total elastic (Qel), and total ionization cross sections, (Qion), on silicon hydrides SiHx (x = 1 4) and disilane, Si2H6 on electron impact at energies from circa threshold to 2000 eV and total (complete) cross sections (QT) up to 5 keV. Spherical complex optical potential (SCOP) formalism is employed to evaluate Qel and QT. Total ionization cross sections, Qion, are derived from total inelastic cross sections, Qinel, using our complex spherical potential ionization contribution (CSP-ic) method. Dependence of QT on the dipole polarizability of the target and incident energy is presented for these targets through analytical formula, using which calculation of QT is extended up to 5 keV. Comparison of QT for all these targets is carried out to present a general theoretical picture of collision processes and also to visualize the dependence of QT on the total number of electrons in the target and hence on the geometrical size of the target. Present calculations also provide information on the excitation processes of these targets. Present results are compared with available experimental and other theoretical data wherever available and overall good agreement is observed. There is probably no data for total elastic and total (complete) cross sections for SiHx (x = 2-3) in the present energy range and hence reported for the first time.

  7. Determination of 5alpha-androst-16-en-3alpha-ol in truffle fermentation broth by solid-phase extraction coupled with gas chromatography-flame ionization detector/electron impact mass spectrometry.

    PubMed

    Wang, Guan; Li, Yuan-Yuan; Li, Dong-Sheng; Tang, Ya-Jie

    2008-07-15

    A novel method using solid-phase extraction coupled with gas chromatography and flame ionization detector (FID)/electron impact mass spectrometry (EIMS) was developed for the determination of 5alpha-androst-16-en-3alpha-ol (androstenol), a steroidal compound belonging to the group of musk odorous 16-androstenes, in truffle fermentation broth. Comparison studies between FID and EIMS indicated two detectors gave similar quantitative results. The highest androstenol concentration of 123.5 ng/mL was detected in Tuber indicum fermentation broth, while no androstenol was found in Tuber aestivum fermentation broth. For the first time, this work confirmed the existence of androstenol in the truffle fermentation broth, which suggested truffle fermentation is a promising alternative for androstenol production on a large scale. PMID:18585987

  8. Carbon dioxide ion dissociations after inner shell excitation and ionization: The origin of site-specific effects

    SciTech Connect

    Eland, J. H. D.; Zagorodskikh, S.; Mucke, M.; Squibb, R. J.; Feifel, R.; Sorensen, S. L.

    2014-05-14

    Multi-coincidence experiments with detection of both electrons and ions from decay of core-excited and core-ionized states of CO{sub 2} confirm that O{sub 2}{sup +} is formed specifically in Auger decay from the C1s-π* and O1s-π* resonances. Molecular rearrangement occurs by bending in the resonant states, and O{sub 2}{sup +} is produced by both single and double Auger decay. It is suggested that electron capture by C{sup +} after partial dissociation in the doubly ionized core of excited CO{sub 2}{sup +}, formed by shake-up in spectator resonant Auger decay, accounts for high kinetic energy and high internal energy in some C + O{sub 2}{sup +} fragments.

  9. Non-Franck-Condon electron-impact dissociative-excitation cross sections of molecular hydrogen producing H(1s)+H(2l) through X 1Σ+g(v=0)-->\\{B 1Σ+u, B' 1Σ+u, C 1Πu\\}

    NASA Astrophysics Data System (ADS)

    Borges, Itamar, Jr.; Jalbert, Ginette; Bielschowsky, Carlos Eduardo

    1998-02-01

    Dissociation cross sections of H2 for high-energy electron impact (100-1000 eV) producing H(1s), H(2s), and H(2p) for excitation from the ground vibrational state (v=0) to the continuum of the B1Σ+u, B' 1Σ+u, and C 1Πu states were computed in the first Born approximation. Configuration-interaction electronic wave functions were used and vibrational degrees of freedom taken in account. The dissociative excitation cross sections as a function of the continuum energy for each final state were presented, and the accuracy of the wave function, including the importance of relaxation effects and the validity of the Franck-Condon approximation, is analyzed in comparison to available previous theoretical results. The computed dissociation cross sections were compared to experimental results making use of the separation of the various breakup channels proposed by Ajello, Shemansky, and James [Astrophys. J. 371, 422 (1991)]. The obtained cross sections to produce H(2p)+H(1s) fragments via dissociative excitation to the B and C states have agreed well with the decomposed experimental results within the error bars. The dissociation cross sections to produce H(2s)+H(1s) through the B' state were in most cases somewhat larger than the reported experimental error bars. In the most favorable case our theoretical B' dissociation cross section was 3.1% within the reported error bar at 300 eV electron impact energy. A possible experimental reason for this discrepancy was raised.

  10. Measurements of absolute K-shell ionization cross sections and L-shell x-ray production cross sections of Ge by electron impact

    SciTech Connect

    Merlet, C.; Llovet, X.; Salvat, F.

    2004-03-01

    Results from measurements of absolute K-shell ionization cross sections and L{alpha} x-ray production cross sections of Ge by impact of electrons with kinetic energies ranging from the ionization threshold up to 40 keV are presented. The cross sections were obtained by measuring K{alpha} and L{alpha} x-ray intensities emitted from ultrathin Ge films deposited onto self-supporting carbon backing films. Recorded x-ray intensities were converted to absolute cross sections by using estimated values of the sample thicknesses, the number of incident electrons, and the detector efficiency. Experimental data are compared with the results of widely used simple analytical formulas, with calculated cross sections obtained from the plane-wave and distorted-wave Born approximations and with experimental data from the literature.

  11. Optimization of Electrospray Ionization by Statistical Design of Experiments and Response Surface Methodology: Protein-Ligand Equilibrium Dissociation Constant Determinations

    NASA Astrophysics Data System (ADS)

    Pedro, Liliana; Van Voorhis, Wesley C.; Quinn, Ronald J.

    2016-09-01

    Electrospray ionization mass spectrometry (ESI-MS) binding studies between proteins and ligands under native conditions require that instrumental ESI source conditions are optimized if relative solution-phase equilibrium concentrations between the protein-ligand complex and free protein are to be retained. Instrumental ESI source conditions that simultaneously maximize the relative ionization efficiency of the protein-ligand complex over free protein and minimize the protein-ligand complex dissociation during the ESI process and the transfer from atmospheric pressure to vacuum are generally specific for each protein-ligand system and should be established when an accurate equilibrium dissociation constant (KD) is to be determined via titration. In this paper, a straightforward and systematic approach for ESI source optimization is presented. The method uses statistical design of experiments (DOE) in conjunction with response surface methodology (RSM) and is demonstrated for the complexes between Plasmodium vivax guanylate kinase ( PvGK) and two ligands: 5'-guanosine monophosphate (GMP) and 5'-guanosine diphosphate (GDP). It was verified that even though the ligands are structurally similar, the most appropriate ESI conditions for KD determination by titration are different for each.

  12. Optimization of Electrospray Ionization by Statistical Design of Experiments and Response Surface Methodology: Protein-Ligand Equilibrium Dissociation Constant Determinations.

    PubMed

    Pedro, Liliana; Van Voorhis, Wesley C; Quinn, Ronald J

    2016-09-01

    Electrospray ionization mass spectrometry (ESI-MS) binding studies between proteins and ligands under native conditions require that instrumental ESI source conditions are optimized if relative solution-phase equilibrium concentrations between the protein-ligand complex and free protein are to be retained. Instrumental ESI source conditions that simultaneously maximize the relative ionization efficiency of the protein-ligand complex over free protein and minimize the protein-ligand complex dissociation during the ESI process and the transfer from atmospheric pressure to vacuum are generally specific for each protein-ligand system and should be established when an accurate equilibrium dissociation constant (KD) is to be determined via titration. In this paper, a straightforward and systematic approach for ESI source optimization is presented. The method uses statistical design of experiments (DOE) in conjunction with response surface methodology (RSM) and is demonstrated for the complexes between Plasmodium vivax guanylate kinase (PvGK) and two ligands: 5'-guanosine monophosphate (GMP) and 5'-guanosine diphosphate (GDP). It was verified that even though the ligands are structurally similar, the most appropriate ESI conditions for KD determination by titration are different for each. Graphical Abstract ᅟ. PMID:27225419

  13. Optimization of Electrospray Ionization by Statistical Design of Experiments and Response Surface Methodology: Protein-Ligand Equilibrium Dissociation Constant Determinations

    NASA Astrophysics Data System (ADS)

    Pedro, Liliana; Van Voorhis, Wesley C.; Quinn, Ronald J.

    2016-05-01

    Electrospray ionization mass spectrometry (ESI-MS) binding studies between proteins and ligands under native conditions require that instrumental ESI source conditions are optimized if relative solution-phase equilibrium concentrations between the protein-ligand complex and free protein are to be retained. Instrumental ESI source conditions that simultaneously maximize the relative ionization efficiency of the protein-ligand complex over free protein and minimize the protein-ligand complex dissociation during the ESI process and the transfer from atmospheric pressure to vacuum are generally specific for each protein-ligand system and should be established when an accurate equilibrium dissociation constant (KD) is to be determined via titration. In this paper, a straightforward and systematic approach for ESI source optimization is presented. The method uses statistical design of experiments (DOE) in conjunction with response surface methodology (RSM) and is demonstrated for the complexes between Plasmodium vivax guanylate kinase (PvGK) and two ligands: 5'-guanosine monophosphate (GMP) and 5'-guanosine diphosphate (GDP). It was verified that even though the ligands are structurally similar, the most appropriate ESI conditions for KD determination by titration are different for each.

  14. Dissociative ionization of the 1-propanol dimer in a supersonic expansion under tunable synchrotron VUV radiation.

    PubMed

    Tao, Yanmin; Hu, Yongjun; Xiao, Weizhan; Guan, Jiwen; Liu, Fuyi; Shan, Xiaobin; Sheng, Liusi

    2016-05-11

    Photoionization and dissociation of the 1-propanol dimer and subsequent fragmentations have been investigated by synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry and theoretical calculations. Besides the protonated monomer cation (C3H7OH)·H(+) (m/z = 61) and Cα-Cβ bond cleavage fragment CH2O·(C3H7OH)H(+) (m/z = 91), the measured mass spectrum at an incident photon energy of 13 eV suggests a new dissociation channel resulting in the formation of the (C3H7OH)·H(+)·(C2H5OH) (m/z = 107) fragment. The appearance energies of the fragments (C3H7OH)·H(+), CH2O·(C3H7OH)H(+) and (C3H7OH)·H(+)·(C2H5OH) are measured at 10.05 ± 0.05 eV, 9.48 ± 0.05 eV, and 12.8 ± 0.1 eV, respectively, by scanning photoionization efficiency (PIE) spectra. The 1-propanol ion fragments as a function of VUV photon energy were interpreted with the aid of theoretical calculations. In addition to O-H and Cα-Cβ bond cleavage, a new dissociation channel related to Cβ-Cγ bond cleavage opens. In this channel, molecular rearrangement (proton transfer and hydrogen transfer after surmounting an energy barrier) gives rise to the generated complex, which then dissociates to produce the mixed propanol/ethanol proton bound cation (C3H7OH)·H(+)·(C2H5OH). This new dissociation channel has not been reported in previous studies of ethanol and acetic acid dimers. The photoionization and dissociation processes of the 1-propanol dimer are described in the photon energy range of 9-15 eV. PMID:27141555

  15. The double ionization of H{sub 2} by fast electron impact: Influence of the final state electron-electron correlation

    SciTech Connect

    Chuluunbaatar, O. Gusev, A. A.; Joulakian, B. B.

    2013-02-15

    We have determined fully differential cross sections of the (e, 3e) double ionization of H{sub 2} by employing correlated initial- and final-state wave functions. We have constructed for the description of the two slow ejected electrons a symmetrized product of a correlation function and two-center continuum wave functions, which fulfill the correct boundary conditions asymptotically up to the order O((kr){sup -2}). We have shown that the introduction of the correlated part of the final-state wave function improves the results on the (e, 3-1e) of H{sub 2}.

  16. Ionization/dissociation processes in some alkyl iodides induced by strong picosecond laser beam

    NASA Astrophysics Data System (ADS)

    Siozos, P.; Kaziannis, S.; Kosmidis, C.; Lyras, A.

    2005-05-01

    The interaction of 1-, 2-iodopropane, 1-, 2-iodobutane and 1-iodopentane with strong (2 × 1015 W cm-2) picosecond laser fields at 1064, 532, 355 and 266 nm is studied by means of time-of-flight (TOF) mass spectrometry. The experimental findings are compared with those reported, for the same molecules, from fs experiments at similar laser intensities. The pertaining molecular ionization mechanism (multiphoton and/or field ionization) is found to depend on the laser wavelength, while the recorded multiply charged atomic ions are generated via field ionization processes in all cases. The identification of these ionization mechanisms has been based on the dependence of the signal intensity and the peak profiles on laser polarization. The recorded mass spectra are analyzed vis-à-vis those reported for methyl iodide. The observed similarities and differences are discussed in detail.

  17. Coherent control of D2/H2 dissociative ionization by a mid-infrared two-color laser field

    NASA Astrophysics Data System (ADS)

    Wanie, Vincent; Ibrahim, Heide; Beaulieu, Samuel; Thiré, Nicolas; Schmidt, Bruno E.; Deng, Yunpei; Alnaser, Ali S.; Litvinyuk, Igor V.; Tong, Xiao-Min; Légaré, François

    2016-01-01

    Steering the electrons during an ultrafast photo-induced process in a molecule influences the chemical behavior of the system, opening the door to the control of photochemical reactions and photobiological processes. Electrons can be efficiently localized using a strong laser field with a well-designed temporal shape of the electric component. Consequently, many experiments have been performed with laser sources in the near-infrared region (800 nm) in the interest of studying and enhancing the electron localization. However, due to its limited accessibility, the mid-infrared (MIR) range has barely been investigated, although it allows to efficiently control small molecules and even more complex systems. To push further the manipulation of basic chemical mechanisms, we used a MIR two-color (1800 and 900 nm) laser field to ionize H2 and D2 molecules and to steer the remaining electron during the photo-induced dissociation. The study of this prototype reaction led to the simultaneous control of four fragmentation channels. The results are well reproduced by a theoretical model solving the time-dependent Schrödinger equation for the molecular ion, identifying the involved dissociation mechanisms. By varying the relative phase between the two colors, asymmetries (i.e., electron localization selectivity) of up to 65% were obtained, corresponding to enhanced or equivalent levels of control compared to previous experiments. Experimentally easier to implement, the use of a two-color laser field leads to a better electron localization than carrier-envelope phase stabilized pulses and applying the technique in the MIR range reveals more dissociation channels than at 800 nm.

  18. Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution

    NASA Astrophysics Data System (ADS)

    Trabattoni, A.; Klinker, M.; González-Vázquez, J.; Liu, C.; Sansone, G.; Linguerri, R.; Hochlaf, M.; Klei, J.; Vrakking, M. J. J.; Martín, F.; Nisoli, M.; Calegari, F.

    2015-10-01

    Studying the interaction of molecular nitrogen with extreme ultraviolet (XUV) radiation is of prime importance to understand radiation-induced processes occurring in Earth's upper atmosphere. In particular, photoinduced dissociation dynamics involving excited states of N2 + leads to N and N+ atomic species that are relevant in atmospheric photochemical processes. However, tracking the relaxation dynamics of highly excited states of N2 + is difficult to achieve, and its theoretical modeling is notoriously complex. Here, we report on an experimental and theoretical investigation of the dissociation dynamics of N2+ induced by isolated attosecond XUV pulses in combination with few-optical-cycle near-infrared/visible (NIR/VIS) pulses. The momentum distribution of the produced N+ fragments is measured as a function of pump-probe delay with subfemtosecond resolution using a velocity map imaging spectrometer. The time-dependent measurements reveal the presence of NIR/VIS-induced transitions between N2 + states together with an interference pattern that carries the signature of the potential energy curves activated by the XUV pulse. We show that the subfemtosecond characterization of the interference pattern is essential for a semiquantitative determination of the repulsive part of these curves.

  19. Multi-electron dissociative ionization of clusters under picosecond and femtosecond laser irradiation: the case of alkyl-halide clusters.

    PubMed

    Karras, Gabriel; Kosmidis, Constantine

    2012-09-21

    The multi-electron dissociative ionization (MEDI) of alkyl-halide clusters induced by 35 ps (at 266, 532 and 1064 nm) and 20 fs (at 400 and 800 nm) laser pulses is reported. In most cases, the MEDI of clusters is observed at substantially lower laser intensities than those reported for the monomer molecules, while the fragment ions are released with higher kinetic energies. From the comparative analysis of the experimental data, is concluded that the increase of molecular chain and/or the presence of a lighter halogen (I, Br, Cl) in the molecular skeleton results in the increase of the laser intensity thresholds for the appearance of the singly and multiply charged fragment ions. As far as the angular distributions of the ejected ions are concerned, they are found to be dependent on the laser pulse duration. For the observed experimental data, a physical mechanism is proposed, based on the combined action of the laser and the electric field created within the clusters after their single ionization. PMID:22859215

  20. Charge transfer in dissociating iodomethane and fluoromethane molecules ionized by intense femtosecond X-ray pulses

    PubMed Central

    Boll, Rebecca; Erk, Benjamin; Coffee, Ryan; Trippel, Sebastian; Kierspel, Thomas; Bomme, Cédric; Bozek, John D.; Burkett, Mitchell; Carron, Sebastian; Ferguson, Ken R.; Foucar, Lutz; Küpper, Jochen; Marchenko, Tatiana; Miron, Catalin; Patanen, Minna; Osipov, Timur; Schorb, Sebastian; Simon, Marc; Swiggers, Michelle; Techert, Simone; Ueda, Kiyoshi; Bostedt, Christoph; Rolles, Daniel; Rudenko, Artem

    2016-01-01

    Ultrafast electron transfer in dissociating iodomethane and fluoromethane molecules was studied at the Linac Coherent Light Source free-electron laser using an ultraviolet-pump, X-ray-probe scheme. The results for both molecules are discussed with respect to the nature of their UV excitation and different chemical properties. Signatures of long-distance intramolecular charge transfer are observed for both species, and a quantitative analysis of its distance dependence in iodomethane is carried out for charge states up to I21+. The reconstructed critical distances for electron transfer are in good agreement with a classical over-the-barrier model and with an earlier experiment employing a near-infrared pump pulse. PMID:27051675

  1. Charge transfer in dissociating iodomethane and fluoromethane molecules ionized by intense femtosecond X-ray pulses.

    PubMed

    Boll, Rebecca; Erk, Benjamin; Coffee, Ryan; Trippel, Sebastian; Kierspel, Thomas; Bomme, Cédric; Bozek, John D; Burkett, Mitchell; Carron, Sebastian; Ferguson, Ken R; Foucar, Lutz; Küpper, Jochen; Marchenko, Tatiana; Miron, Catalin; Patanen, Minna; Osipov, Timur; Schorb, Sebastian; Simon, Marc; Swiggers, Michelle; Techert, Simone; Ueda, Kiyoshi; Bostedt, Christoph; Rolles, Daniel; Rudenko, Artem

    2016-07-01

    Ultrafast electron transfer in dissociating iodomethane and fluoromethane molecules was studied at the Linac Coherent Light Source free-electron laser using an ultraviolet-pump, X-ray-probe scheme. The results for both molecules are discussed with respect to the nature of their UV excitation and different chemical properties. Signatures of long-distance intramolecular charge transfer are observed for both species, and a quantitative analysis of its distance dependence in iodomethane is carried out for charge states up to I(21+). The reconstructed critical distances for electron transfer are in good agreement with a classical over-the-barrier model and with an earlier experiment employing a near-infrared pump pulse. PMID:27051675

  2. Ionization and dissociation equilibria in liquid SO/sub 2/. 12. The behavior of tetrahedral ions

    SciTech Connect

    Lichtin, N.N.; Wasserman, B.; Clougherty, E.; Wasserman, J.; Reardon, J.F.

    1980-10-30

    Electrolytic conductance of their solutions in liquid sulfur dioxide over a wide range of concentrations was measured for the 21 ionophores, Me/sub 4/NCl, Me/sub 4/NClO/sub 4/, PhMe/sub 3/NBr, PhMe/sub 3/NCl, PhMe/sub 3/NI, Et/sub 4/NI, Pr/sub 4/NCl, Pr/sub 4/NBr, Pr/sub 4/NI, Bu/sub 4/NBr, Bu/sub 4/NI, Bu/sub 4/NPc, (i-Am)/sub 4/NBr, (i-Am)/sub 4/Ni, (i-Am)/sub 4/NB(i-Am)/sub 4/, (i-Am)/sub 3/NHBr, Hex/sub 4/NI, Ph/sub 4/AsC1, Ph/sub 4/AsI, Ph/sub 4/AsPc, and Ph/sub 4/PPc, at 273.15 K and other temperatures. Limiting equivalent conductances and dissociation constants were determined for these solutes by Shedlovsky's procedure. Utilizing the data of this and other investigations, we calculated thermodynamic quantities for the dissociation equilibria of many of the solutes. Values of Bjerrum's contact distance parameter, a, were calculated from the equilibrium data and compared to sums of estimated ionic radii. Limiting ionic conductances were evaluated by a Fuoss-Coplan division of the limiting equivalent conductance of (i-Am)/sub 4/NB(i-Am)/sub 4/. Stokes radii were calculated for the ions employed. The results of the measurements are interpreted in terms of ion-ion and ion-solvent interactions.

  3. Ionization/dissociation of thiazole and thiazolidine induced by strong laser fields

    NASA Astrophysics Data System (ADS)

    Tzallas, P.; Kosmidis, C.; Philis, J. G.; Ledingham, K. W. D.; McCanny, T.; Singhal, R. P.; Hankin, S. M.; Taday, P. F.; Langley, A. J.

    2001-07-01

    The interaction of thiazole and thiazolidine with a strong (˜ 2×10 16 W/cm2) fs laser field has been studied at λ=790 nm by means of time-of-flight (TOF) mass spectrometry. The observed relative abundance of the doubly charged intact parent ion in thiazolidine is higher than that of thiazole, while the laser-molecule coupling strength is found to be much more efficient for the aromatic (thiazole) than the nonaromatic (thiazolidine) molecule. The mass spectra of thiazolidine are attributed to a combination of field ionization with subsequent multiphoton processes. It is also concluded, that direct Coulomb explosion within the transient multiply charged parent ions leads to the production of multiply charged atomic ions.

  4. Electron-Impact Ionization of Mg

    NASA Technical Reports Server (NTRS)

    Boivin, R. F.; Srivastava, S. K.

    1997-01-01

    A pulsed crossed beam technique is used to measure inonization cross-sections of metallic atoms. Relative values of cross-sections of single, double and triple inonization of magnesium have been successfully measured with good accuracy over the o-700 eV range. Absolute values of cross sections have been obtained by normalization to a theoretical value at high electron energy. Results are compared to previously published values and, for single inonization in particular, a comparison with theoretical cross-extions is perfomed.

  5. Electron-impact ionization of atomic hydrogen

    SciTech Connect

    Baertschy, Mark D.

    2000-02-14

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

  6. Dynamics of C-Br bond dissociation in methyl 2-bromopropionate at 235 nm: A resonance-enhanced multiphoton ionization study

    NASA Astrophysics Data System (ADS)

    Saha, Ankur; Kumar, Awadhesh; Naik, Prakash D.

    2016-01-01

    The dynamics of the C-Br bond dissociation on UV excitation of methyl 2-bromopropionate mainly to the 1(nσ*) state, repulsive in the C-Br bond, has been investigated, employing resonance-enhanced multiphoton ionization. Both the ground state and spin-orbits excited bromine atoms were detected, with the former being the major channel. Bromine fragments show bimodal translational energy distributions, with slow and fast (major) bromine atoms arising mainly from the ground and excited electronic states, respectively. The measured recoil anisotropy suggests isotropic angular distributions of bromine atoms. Molecular orbital calculations reveal an important role of avoided curve crossing on C-Br bond dissociation dynamics.

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

    NASA Technical Reports Server (NTRS)

    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.

  8. Collision-induced dissociation pathways of anabolic steroids by electrospray ionization tandem mass spectrometry.

    PubMed

    Guan, Fuyu; Soma, Lawrence R; Luo, Yi; Uboh, Cornelius E; Peterman, Scott

    2006-04-01

    Anabolic steroids are structurally similar compounds, and their product-ion spectra obtained by tandem mass spectrometry under electrospray ionization conditions are quite difficult to interpret because of poly-ring structures and lack of a charge-retaining center in their chemical structures. In the present study, the fragmentation of nine anabolic steroids of interest to the racing industry was investigated by using triple quadrupole mass spectrometer, Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer, and a linear ion trap instrument. With the aid of an expert system software (Mass Frontier version 3.0), accurate mass measurements, and multiple stage tandem mass spectrometric (MS(n)) experiments, fragmentation pathways were elucidated for boldenone, methandrostenolone, tetrahydrogestrinone (THG), trenbolone, normethandrolone and mibolerone. Small differences in the chemical structures of the steroids, such as an additional double-bond or a methyl group, result in significantly different fragmentation pathways. The fragmentation pathways proposed in this paper allow interpretation of major product ions of other anabolic steroids reported by other researchers in a recent publication. The proposed fragmentation pathways are helpful for characterization of new steroids. The approach used in this study for elucidation of the fragmentation pathways is helpful in interpretation of complicated product-ion spectra of other compounds, drugs and their metabolites. PMID:16488153

  9. Electron impact excitation coefficients for laboratory and astrophysical plasmas

    NASA Technical Reports Server (NTRS)

    Davis, J.; Kepple, P. C.; Blaha, M.

    1976-01-01

    Electron impact excitation rate coefficients have been obtained for a number of transitions in highly ionized ions of interest to astrophysical and laboratory plasmas. The calculations were done using the method of distorted waves. Results are presented for various transitions in highly ionized Ne, Na, Al, Si, A, Ca, Ni and Fe.

  10. Collision-induced dissociation analysis of negative atmospheric ion adducts in atmospheric pressure corona discharge ionization mass spectrometry.

    PubMed

    Sekimoto, Kanako; Takayama, Mitsuo

    2013-05-01

    Collision-induced dissociation (CID) experiments were performed on atmospheric ion adducts [M + R](-) formed between various types of organic compounds M and atmospheric negative ions R(-) [such as O2(-), HCO3(-), COO(-)(COOH), NO2(-), NO3(-), and NO3(-)(HNO3)] in negative-ion mode atmospheric pressure corona discharge ionization (APCDI) mass spectrometry. All of the [M + R](-) adducts were fragmented to form deprotonated analytes [M - H](-) and/or atmospheric ions R(-), whose intensities in the CID spectra were dependent on the proton affinities of the [M - H](-) and R(-) fragments. Precursor ions [M + R](-) for which R(-) have higher proton affinities than [M - H](-) formed [M - H](-) as the dominant product. Furthermore, the CID of the adducts with HCO3(-) and NO3(-)(HNO3) led to other product ions such as [M + HO](-) and NO3(-), respectively. The fragmentation behavior of [M + R](-) for each R(-) observed was independent of analyte type (e.g., whether the analyte was aliphatic or aromatic, or possessed certain functional groups). PMID:23479312

  11. Differentiation and Distributions of DNA/Cisplatin Crosslinks by Liquid Chromatography-Electrospray Ionization-Infrared Multiphoton Dissociation Mass Spectrometry

    PubMed Central

    Xu, Zhe; Brodbelt, Jennifer S.

    2013-01-01

    Liquid chromatography-electrospray ionization-infrared multiphoton dissociation (IRMPD) mass spectrometry was developed to investigate the distributions of intrastrand crosslinks formed between cisplatin and two oligodeoxynucleotides (ODNs), d(A1T2G3G4G5T6A7C8C9C10A11T12) (G3-D) and its analog d(A1T2G3G4G5T6T7C8C9C10A11T12) (G3-H), that have been reported to adopt different secondary structures in solution. Based on the formation of site-specific fragment ions upon IRMPD, two isobaric crosslink products were differentiated for each ODN. The preferential formation of G3G4 and G4G5 crosslinks was determined as a function of reaction conditions, including incubation temperature and presence of metal ions. G3-D consistently exhibited a greater preference for formation of the G4G5 crosslink compared to the G3-H ODN. The ratio of G3G4:G4G5 crosslinks increased for both G3-D and G3-H at higher incubation temperatures or when metal salts were added. Comparison of the IRMPD fragmentation patterns of the unmodified ODNs and the intramolecular platinated crosslinks indicated that backbone cleavage was significantly suppressed near the crosslink. PMID:24135806

  12. Native electrospray ionization and electron-capture dissociation for comparison of protein structure in solution and the gas phase

    PubMed Central

    Zhang, Hao; Cui, Weidong

    2013-01-01

    The importance of protein and protein-complex structure motivates improvements in speed and sensitivity of structure determination in the gas phase and comparison with that in solution or solid state. An opportunity for the gas phase measurement is mass spectrometry (MS) combined with native electrospray ionization (ESI), which delivers large proteins and protein complexes in their near-native states to the gas phase. In this communication, we describe the combination of native ESI, electron-capture dissociation (ECD), and top-down MS for exploring the structures of ubiquitin and cytochrome c in the gas phase and their relation to those in the solid-state and solution. We probe structure by comparing the protein's flexible regions, as predicted by the B-factor in X-ray crystallography, with the ECD fragments. The underlying hypothesis is that maintenance of structure gives fragments that can be predicted from B-factors. This strategy may be applicable in general when X-ray structures are available and extendable to the study of intrinsically disordered proteins. PMID:24363606

  13. Structural elucidation of direct analysis in real time ionized nerve agent simulants with infrared multiple photon dissociation spectroscopy.

    PubMed

    Rummel, Julia L; Steill, Jeffrey D; Oomens, Jos; Contreras, Cesar S; Pearson, Wright L; Szczepanski, Jan; Powell, David H; Eyler, John R

    2011-06-01

    Infrared multiple photon dissociation (IRMPD) was used to generate vibrational spectra of ions produced with a direct analysis in real time (DART) ionization source coupled to a 4.7 T Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The location of protonation on the nerve agent simulants diisopropyl methylphosphonate (DIMP) and dimethyl methylphosphonate (DMMP) was studied while solutions of the compounds were introduced for extended periods of time with a syringe pump. Theoretical vibrational spectra were generated with density functional theory calculations. Visual comparison of experimental mid-IR IRMPD spectra and theoretical spectra could not establish definitively if a single structure or a mixture of conformations was present for the protonated parent of each compound. However, theoretical calculations, near-ir IRMPD spectra, and frequency-to-frequency and statistical comparisons indicated that the protonation site for both DIMP and DMMP was predominantly, if not exclusively, the phosphonyl oxygen instead of one of the oxygen atoms with only single bonds. PMID:21491962

  14. Laserspray ionization, a new method for protein analysis directly from tissue at atmospheric pressure with ultrahigh mass resolution and electron transfer dissociation.

    PubMed

    Inutan, Ellen D; Richards, Alicia L; Wager-Miller, James; Mackie, Ken; McEwen, Charles N; Trimpin, Sarah

    2011-02-01

    Laserspray ionization (LSI) mass spectrometry (MS) allows, for the first time, the analysis of proteins directly from tissue using high performance atmospheric pressure ionization mass spectrometers. Several abundant and numerous lower abundant protein ions with molecular masses up to ∼20,000 Da were detected as highly charged ions from delipified mouse brain tissue mounted on a common microscope slide and coated with 2,5-dihydroxyacetophenone as matrix. The ability of LSI to produce multiply charged ions by laser ablation at atmospheric pressure allowed protein analysis at 100,000 mass resolution on an Orbitrap Exactive Fourier transform mass spectrometer. A single acquisition was sufficient to identify the myelin basic protein N-terminal fragment directly from tissue using electron transfer dissociation on a linear trap quadrupole (LTQ) Velos. The high mass resolution and mass accuracy, also obtained with a single acquisition, are useful in determining protein molecular weights and from the electron transfer dissociation data in confirming database-generated sequences. Furthermore, microscopy images of the ablated areas show matrix ablation of ∼15 μm-diameter spots in this study. The results suggest that LSI-MS at atmospheric pressure potentially combines speed of analysis and imaging capability common to matrix-assisted laser desorption/ionization and soft ionization, multiple charging, improved fragmentation, and cross-section analysis common to electrospray ionization. PMID:20855542

  15. Kinetic-energy release in the dissociative capture-ionization of CO molecules by 97-MeV Ar14+ ions

    NASA Astrophysics Data System (ADS)

    Watson, R. L.; Sampoll, G.; Horvat, V.; Heber, O.

    1996-02-01

    The dissociation of COQ+ molecular ions (Q=4 to 9) produced in multiply ionizing collisions accompanied by the transfer of an electron to the projectile has been studied using time-of-flight techniques. Analysis of the coincident-ion-pair flight-time-difference distributions yielded average values of the kinetic-energy releases for the various dissociation reactions. These values were found to be as much as a factor of 2 greater than the kinetic-energy releases expected for dissociation along Coulombic potential curves. The average kinetic-energy release observed for a given ion pair with charges q1 and q2 are nearly equal to the point-charge Coulomb potential energies for an ion pair with charges q1+1 and q2+1, suggesting that the parent molecular ion is formed with two electrons, on average, in highly excited states that do not contribute to the screening of the nuclei.

  16. Electron impact study of potassium hydroxide

    NASA Technical Reports Server (NTRS)

    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.

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

    SciTech Connect

    Wolff, Wania Luna, Hugo; Sigaud, Lucas; Montenegro, Eduardo C.; Tavares, Andre C.

    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.

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

    PubMed

    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

  19. Electron impact excitation of atomic oxygen - Revised cross sections. [in thermosphere and auroral substorms

    NASA Technical Reports Server (NTRS)

    Zipf, E. C.; Erdman, P. W.

    1985-01-01

    Revised cross-section values for the excitation of three O I resonance transitions at 1304, 1027, and 989 A, by electron impact on atomic oxygen are presented from threshold to 300 eV. These results are smaller than the excitation cross sections used in some airglow models by a factor of about 2.8. The revised values are in good agreement with recent quantum-scattering calculations. The downward revision is required by new laboratory studies in which the direct and dissociative cross sections for 1304 A excitation were normalized with small probable error to the O and O2 ionization cross sections. The results also reflect new advances in VUV optical calibration techniques. A number of outstanding airglow problems are simplified by these revisions.

  20. Formation and Dissociation of the Interstrand i-Motif by the Sequences d(XnC4Ym) Monitored with Electrospray Ionization Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Cao, Yanwei; Qin, Yujiao; Bruist, Michael; Gao, Shang; Wang, Bing; Wang, Huixin; Guo, Xinhua

    2015-06-01

    Formation and dissociation of the interstrand i-motifs by DNA with the sequence d(XnC4Ym) (X and Y represent thymine, adenine, or guanine, and n, m range from 0 to 2) are studied with electrospray ionization mass spectrometry (ESI-MS), circular dichroism (CD), and UV spectrophotometry. The ion complexes detected in the gas phase and the melting temperatures (Tm) obtained in solution show that a non-C base residue located at 5' end favors formation of the four-stranded structures, with T > A > G for imparting stability. Comparatively, no rule is found when a non-C base is located at the 3' end. Detection of penta- and hexa-stranded ions indicates the formation of i-motifs with more than four strands. In addition, the i-motifs seen in our mass spectra are accompanied by single-, double-, and triple-stranded ions, and the trimeric ions were always less abundant during annealing and heat-induced dissociation process of the DNA strands in solution (pH = 4.5). This provides a direct evidence of a strand-by-strand formation and dissociation pathway of the interstrand i-motif and formation of the triple strands is the rate-limiting step. In contrast, the trimeric ions are abundant when the tetramolecular ions are subjected to collision-induced dissociation (CID) in the gas phase, suggesting different dissociation behaviors of the interstrand i-motif in the gas phase and in solution. Furthermore, hysteretic UV absorption melting and cooling curves reveal an irreversible dissociation and association kinetic process of the interstrand i-motif in solution.

  1. Gas-Phase Synthesis of Singly and Multiply Charged Polyoxovanadate Anions Employing Electrospray Ionization and Collision Induced Dissociation

    SciTech Connect

    Al Hasan, Naila M.; Johnson, Grant E.; Laskin, Julia

    2013-09-01

    Electrospray ionization mass spectrometry (ESI-MS) combined with in-source fragmentation and tandem mass spectrometry (MS/MS) experiments were used to generate a wide range of multiply charged vanadium oxide cluster anions including VxOyn- and VxOyCln- ions (x = 1 − 14, y= 2 − 36, n = 1 − 3), protonated clusters, and ligand-bound VxOyn- species. These cluster anions were produced by electrospraying a solution of tetradecavanadate, V14O36Cl(L)5 (L= Et4N+, tetraethylammonium), in acetonitrile. Under mild source conditions, ESI-MS generates a distribution of doubly and triply charged VxOyCln- and VxOyCl(L)(n-1)- clusters predominantly containing 14 vanadium atoms. Accurate mass measurement using high-resolution mass spectrometry (m/∆m = 60,000 at m/z 410) enabled unambiguous assignment of the elemental composition of the majority of peaks in the ESI-MS spectrum. In addition, high-sensitivity mass spectrometry allowed the charge state of the cluster ions to be assigned based on the separation of the major from the minor isotope of vanadium. In-source fragmentation resulted in facile formation of smaller VxOyCl(1-2)- and VxOy(1-2)- anions. Collision-induced dissociation (CID) experiments enabled systematic study of the gas-phase fragmentation pathways of the cluster anions generated from solution. Surprisingly simple fragmentation patterns were obtained for all singly and doubly charged VxOyCl and VxOy species generated through multiple MS/MS experiments. In contrast, cluster ions originating directly from solution produced comparatively complex CID spectra. These results indicate that low-energy CID results in formation of stable cage-like structures of VxOyCl and VxOy anions. Furthermore, solution-phase synthesis of one precursor cluster combined with gas-phase CID is an efficient approach for the top-down synthesis of a wide range of multiply charged gas-phase metal oxide clusters for subsequent investigations of structure and reactivity.

  2. Gas-Phase Synthesis of Singly and Multiply Charged Polyoxovanadate Anions Employing Electrospray Ionization and Collision Induced Dissociation

    NASA Astrophysics Data System (ADS)

    Al Hasan, Naila M.; Johnson, Grant E.; Laskin, Julia

    2013-09-01

    Electrospray ionization mass spectrometry (ESI-MS) combined with in-source fragmentation and tandem mass spectrometry (MS/MS) experiments were used to generate a wide range of singly and multiply charged vanadium oxide cluster anions including VxOy n- and VxOyCln- ions (x = 1-14, y = 2-36, n = 1-3), protonated clusters, and ligand-bound polyoxovanadate anions. The cluster anions were produced by electrospraying a solution of tetradecavanadate, V14O36Cl(L)5 (L = Et4N+, tetraethylammonium), in acetonitrile. Under mild source conditions, ESI-MS generates a distribution of doubly and triply charged VxOyCln- and VxOyCl(L)(n-1)- clusters predominantly containing 14 vanadium atoms as well as their protonated analogs. Accurate mass measurement using a high-resolution LTQ/Orbitrap mass spectrometer (m/Δm = 60,000 at m/z 410) enabled unambiguous assignment of the elemental composition of the majority of peaks in the ESI-MS spectrum. In addition, high-sensitivity mass spectrometry allowed the charge state of the cluster ions to be assigned based on the separation of the major from the much less abundant minor isotope of vanadium. In-source fragmentation resulted in facile formation of smaller VxOyCl(1-2)- and VxOy (1-2)- anions. Collision-induced dissociation (CID) experiments enabled systematic study of the gas-phase fragmentation pathways of the cluster anions originating from solution and from in-source CID. Surprisingly simple fragmentation patterns were obtained for all singly and doubly charged VxOyCl and VxOy species generated through multiple MS/MS experiments. In contrast, cluster anions originating directly from solution produced comparatively complex CID spectra. These results are consistent with the formation of more stable structures of VxOyCl and VxOy anions through low-energy CID. Furthermore, our results demonstrate that solution-phase synthesis of one precursor cluster anion combined with gas-phase CID is an efficient approach for the top-down synthesis of a

  3. Identifying fragment vuv excitations with dissociation channels from the strong-field ionization of N{sub 2}

    SciTech Connect

    Coffee, Ryan N.; Gibson, George N.

    2005-07-15

    Along with attosecond pulses comes a growing need for broadband amplification in the extreme ultraviolet spectral regime. Ultrafast laser pulses interacting with high symmetry molecules produce electronic excitations that are approaching this energy regime. Although there is some theoretical work regarding such excitation, experimental progress had been hampered in a fundamental way. Ion time-of-flight spectroscopy measures dissociation pathways but provides no specific information regarding the final state of the fragments. Vacuum-ultraviolet spectroscopy provides complete information about excited fragments but says nothing of the dissociation channel. In this paper we measure the internal states of nitrogen ion fragments and we associate them with specific dissociation pathways.

  4. Dissociation, absorption and ionization of some important sulfur oxoanions (S2On2- n = 2, 3, 4, 6, 7 and 8)

    NASA Astrophysics Data System (ADS)

    Abedi, M.; Farrokhpour, H.; Farnia, S.; Chermahini, A. Najafi

    2015-08-01

    In this work, a systematic theoretical study was performed on the dissociation, absorption and ionization of several important sulfur oxoanions (S2On2- (n = 2, 3, 4, 6, 7 and 8)). ΔEelec (thermal corrected energy), ΔH° and ΔG° of the dissociation reactions of the oxoanions to their radical monoanions were calculated using combined computational levels of theories such as Gaussian-3 (G3) and a new version of complete basis set method (CBS-4M) in different environments including gas phase, microhydrated in gas phase and different solvents. Calculations showed S2O72- is the most stable anion against the dissociation to its radical monoanions (SO4-rad + SO3-rad). It was also found that S2O42- has more tendency to dissociate to its radical anions (SO2-rad + SO2-rad) compared to the other anions. The absorption spectra of the anions were also calculated using the time-dependent density functional theory (TD-DFT) employing M062X functional. The effect of microhydration and electrostatic field of solvent on the different aspects (intensity, energy shift and assignment) of the absorption spectra of these anions were also discussed. It was observed that both hydrogen bonding and electrostatic effect of water increases the intensity of the absorption spectrum compared to the gas phase. Effect of microhydration in shifting the spectra to the shorter wavelength is considerably higher than the effect of electrostatic field of water. Finally, several gas phase ionization energies of the anions were calculated using the symmetry-adapted cluster-configuration interaction methodology (SAC-CI) and found that the first electron detachment energies of S2O22-, S2O32- and S2O42- are negative. Natural bonding orbital (NBO) calculations were also performed to assign the electron detachment bands of the anions.

  5. Stability and dissociation dynamics of N2 (++) ions following core ionization studied by an Auger-electron-photoion coincidence method.

    PubMed

    Iwayama, H; Kaneyasu, T; Hikosaka, Y; Shigemasa, E

    2016-07-21

    An Auger-electron-photoion coincidence (AEPICO) method has been applied to study the stability and dissociation dynamics of dicationic states after the N K-shell photoionization of nitrogen molecules. From time-of-flight and kinetic energy analyses of the product ions, we have obtained coincident Auger spectra associated with metastable states of N2 (++) ions and dissociative states leading to N2 (++) → N(+) + N(+) and N(++) + N. To investigate the production of dissociative states, we present two-dimensional AEPICO maps which reveal the correlations between the binding energies of the Auger final states and the ion kinetic energy release. These correlations have been used to determine the dissociation limits of individual Auger final states. PMID:27448885

  6. Differentiation of Regioisomeric Aromatic Ketocarboxylic Acids by Positive Mode Atmospheric Pressure Chemical Ionization Collision-Activated Dissociation Tandem Mass Spectrometry in a Linear Quadrupole Ion Trap Mass Spectrometer

    NASA Astrophysics Data System (ADS)

    Amundson, Lucas M.; Owen, Benjamin C.; Gallardo, Vanessa A.; Habicht, Steven C.; Fu, Mingkun; Shea, Ryan C.; Mossman, Allen B.; Kenttämaa, Hilkka I.

    2011-04-01

    Positive-mode atmospheric pressure chemical ionization tandem mass spectrometry (APCI-MS n ) was tested for the differentiation of regioisomeric aromatic ketocarboxylic acids. Each analyte forms exclusively an abundant protonated molecule upon ionization via positive-mode APCI in a commercial linear quadrupole ion trap (LQIT) mass spectrometer. Energy-resolved collision-activated dissociation (CAD) experiments carried out on the protonated analytes revealed fragmentation patterns that varied based on the location of the functional groups. Unambiguous differentiation between the regioisomers was achieved in each case by observing different fragmentation patterns, different relative abundances of ion-molecule reaction products, or different relative abundances of fragment ions formed at different collision energies. The mechanisms of some of the reactions were examined by H/D exchange reactions and molecular orbital calculations.

  7. Comparison of vibration dissociation coupling and radiative heat transfer models for AOTV/AFE flowfields

    NASA Technical Reports Server (NTRS)

    Carlson, Leland A.; Bobskill, Glenn J.; Greendyke, Robert B.

    1988-01-01

    A series of detailed studies comparing various vibration dissociation coupling models, reaction systems and rates, and radiative heating models has been conducted for the nonequilibrium stagnation region of an AFE/AOTV vehicle. Atomic and molecular nonequilibrium radiation correction factors have been developed and applied to various absorption coefficient step models, and a modified vibration dissociation coupling model has been shown to yield good vibration/electronic temperature and concentration profiles. While results indicate sensitivity to the choice of vibration dissociation coupling model and to the nitrogen electron impact ionization rate, by proper combinations accurate flowfield and radiative heating results can be obtained. These results indicate that nonequilibrium effects significantly affect the flowfield and the radiative heat transfer. However, additional work is needed in ionization chemistry and absorption coefficient modeling.

  8. Ultrafast dynamics of strong-field dissociative ionization ofCH2Br2 probed by femtosecond soft x-ray transient absorptionspectroscopy

    SciTech Connect

    Loh, Zhi-Heng; Leone, Stephen R.

    2008-01-15

    Femtosecond time-resolved soft x-ray transient absorption spectroscopy based on a high-order harmonic generation source is used to investigate the dissociative ionization of CH{sub 2}Br{sub 2} induced by 800 nm strong-field irradiation. At moderate peak intensities (2.0 x 10{sup 14} W/cm{sup 2}), strong-field ionization is accompanied by ultrafast C-Br bond dissociation, producing both neutral Br ({sup 2}P{sub 3/2}) and Br* ({sup 2}P{sub 1/2}) atoms together with the CH{sub 2}Br{sup +} fragment ion. The measured rise times for Br and Br* are 130 {+-} 22 fs and 74 {+-} 10 fs, respectively. The atomic bromine quantum state distribution shows that the Br/Br* population ratio is 8.1 {+-} 3.8 and that the Br {sup 2}P{sub 3/2} state is not aligned. The observed product distribution and the timescales of the photofragment appearances suggest that multiple field-dressed potential energy surfaces are involved in the dissociative ionization process. In addition, the transient absorption spectrum of CH{sub 2}Br{sub 2}{sup +} suggests that the alignment of the molecule relative to the polarization axis of the strong-field ionizing pulse determines the electronic symmetry of the resulting ion; alignment of the Br-Br, H-H, and C{sub 2} axis of the molecule along the polarization axis results in the production of the ion {tilde X}({sup 2}B{sub 2}), {tilde B}({sup 2}B{sub 1}) and {tilde C}({sup 2}A{sub 1}) states, respectively. At higher peak intensities (6.2 x 10{sup 14} W/cm{sup 2}), CH{sub 2}Br{sub 2}{sup +} undergoes sequential ionization to form the metastable CH{sub 2}Br{sub 2}{sup 2+} dication. These results demonstrate the potential of core-level probing with high-order harmonic transient absorption spectroscopy for studying ultrafast molecular dynamics.

  9. Three-dimensional momentum imaging of delayed dissociation of metastable molecular ions

    NASA Astrophysics Data System (ADS)

    Malakar, Y.; Jochim, Bethany; Erdwien, Reid; Carnes, K. D.; Pearson, W. L.; Rudenko, A.; Ben-Itzhak, I.

    2016-05-01

    Coincidence three-dimensional momentum imaging has been a powerful technique in studies of molecular fragmentation following ionization by ultrashort intense laser pulses, fast ion or electron impact, etc. On occasion, the fragmentation process of the intermediate molecular ion can be delayed by a significant fraction of the flight time to the detector due to the presence of metastable states. We focus on the signatures of delayed dissociation into an ion pair observed in coincidence spectra obtained using cold target recoil ion momentum spectrometry (COLTRIMS). Moreover, we present a method for recovering the complete 3D momenta of the dissociating fragments as well as the time delay of the dissociation. Laser-induced dissociation of hydrocarbon dications, for example C2 H42+ --> H+ + C2 H3+,is used to demonstrate the method. Supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U. S. Department of Energy.

  10. A comparison of the femto-, pico- and nano-second multiphoton ionization and dissociation processes of NO 2 at 248 and 496 nm

    NASA Astrophysics Data System (ADS)

    Ledingham, K. W. D.; Kosmidis, C.; Georgiou, S.; Couris, S.; Singhal, R. P.

    1995-12-01

    The multiphoton ionization and dissociation of NO 2 at 248 nm ( B˜2B 2←X 2A 1) and 496 nm has been carried out for a number of different laser pulsewidths from 15 ns to 300 fs by time-of-flight mass spectrometry in a molecular beam. At 248 nm the NO 2/NO ion ratio (NO 2+/NO +) varies from about 1% using nanosecond laser pulses to about 60% for the shortest pulses used (300 fs). In contrast, at 496 nm the NO 2+/NO + ratio remains very small for excitation with both 5 ps and 500 fs pulses. These results are interpreted in terms of the limited knowledge of the dissociation rates above the NO(X)+O( 1D) fragmentation threshold at 40126 cm -1 using a simple rate equation model. The results can be described using dissociation rates which increase with decreasing pulsewidth, an idea which conforms with the distinction that has been drawn between time and frequency domain experiments. The implications of the results for the analytical potential of femtosecond mass spectrometry are discussed.

  11. Conversion of 3-nitrotyrosine to 3-aminotyrosine residues facilitates mapping of tyrosine nitration in proteins by electrospray ionization-tandem mass spectrometry using electron capture dissociation.

    PubMed

    Guo, Jia; Prokai, Laszlo

    2012-12-01

    Protein tyrosine nitration is associated with oxidative stress and various human diseases. Tandem mass spectrometry has been the method of choice for the identification and localization of this posttranslational modification to understand the underlying mechanisms and functional consequences. Due to the electron predator effect of the nitro group limiting fragmentation of the peptide backbone, electron-based dissociation has not been applicable, however, to nitrotyrosine-containing peptides. A straightforward conversion of the nitrotyrosine to the aminotyrosine residues is introduced to address this limitation. When tested with nitrated ubiquitin and human serum albumin as model proteins in top-down and bottom-up approaches, respectively, this chemical derivatization enhanced backbone fragmentation of the corresponding nitroproteins and nitropeptides by electron capture dissociation (ECD). Increased sequence coverage has been obtained by combining in the bottom-up strategy the conversion of nitrotyrosine to aminotyrosine and introducing, in addition to trypsin, a further digesting enzyme of complementary specificity, when protein nitration was mapped by liquid chromatography-electrospray ionization tandem mass spectrometry using both collision-induced dissociation (CID) and ECD. PMID:23280749

  12. Fast transient analysis and first-stage collision-induced dissociation with the flowing atmospheric-pressure afterglow ionization source to improve analyte detection and identification.

    PubMed

    Shelley, Jacob T; Hieftje, Gary M

    2010-04-01

    The recent development of ambient desorption/ionization mass spectrometry (ADI-MS) has enabled fast, simple analysis of many different sample types. The ADI-MS sources have numerous advantages, including little or no required sample pre-treatment, simple mass spectra, and direct analysis of solids and liquids. However, problems of competitive ionization and limited fragmentation require sample-constituent separation, high mass accuracy, and/or tandem mass spectrometry (MS/MS) to detect, identify, and quantify unknown analytes. To maintain the inherent high throughput of ADI-MS, it is essential for the ion source/mass analyzer combination to measure fast transient signals and provide structural information. In the current study, the flowing atmospheric-pressure afterglow (FAPA) ionization source is coupled with a time-of-flight mass spectrometer (TOF-MS) to analyze fast transient signals (<500 ms FWHM). It was found that gas chromatography (GC) coupled with the FAPA source resulted in a reproducible (<5% RSD) and sensitive (detection limits of <6 fmol for a mixture of herbicides) system with analysis times of ca. 5 min. Introducing analytes to the FAPA in a transient was also shown to significantly reduce matrix effects caused by competitive ionization by minimizing the number and amount of constituents introduced into the ionization source. Additionally, MS/MS with FAPA-TOF-MS, enabling analyte identification, was performed via first-stage collision-induced dissociation (CID). Lastly, molecular and structural information was obtained across a fast transient peak by modulating the conditions that caused the first-stage CID. PMID:20349535

  13. Electron-impact excitation of neon

    NASA Astrophysics Data System (ADS)

    Ballance, Connor; Griffin, Don

    2004-05-01

    A number of convergent close-coupling and R-matrix with pseudo-state (RMPS) calculations on H-like, He-like, Li-like, and Be-like ions have demonstrated that coupling to the target continuum can have large effects on the electron-impact excitation cross sections of neutral and low-charge species. However, no one has yet attempted such advanced calculations on a system as complex as neutral neon. We report on a series of RMPS calculations of electron-impact excitation of Ne using recently developed parallel Breit-Pauli (BP) R-matrix programs. Our largest calculation was a BP calculation with 235 spectroscopic and pseudo levels in the close-coupling expansion. Although the results of this calculation clearly reveal the importance of coupling to the target continuum in this atom, the pseudo-state expansion is not yet sufficiently complete to provide reliable cross sections for energies above the ionization limit. However, this is the largest BP calculation that can be performed with present computer resources. Thus, we have also carried out a series of RMPS calculations in LS coupling with different pseudo-state expansions. Comparisons of these results have allowed us to determine the approximate size of the pseudo-state expansion required to achieve convergence in future BP calculations for neon.

  14. Electron impact cross sections for surrogates of DNA sugar phosphate backbone

    NASA Astrophysics Data System (ADS)

    Bhowmik, Pooja; Joshipura, K. N.; Pandya, Siddharth

    2012-11-01

    Ionization and elastic cross sections by electron impact on H3PO4 and OP(OCH3)3 which are substitutes for the components of DNA phosphate group. We have employed the Complex Scattering Potential-ionization contribution (CSP-ic) formalism to calculate the cross sections in the energy range from ionization threshold to 2000 eV.

  15. Effects of molecular rotation after ionization and prior to fragmentation on observed recoil-frame photoelectron angular distributions in the dissociative photoionization of nonlinear molecules

    NASA Astrophysics Data System (ADS)

    López-Domínguez, Jesús A.; Lucchese, Robert R.

    2016-03-01

    Experimental angle-resolved photoelectron-photoion coincidence experiments measure photoelectron angular distributions (PADs) in dissociative photoionization (DPI) in the reference frame provided by the momenta of the emitted heavy fragments. By extension of the nomenclature used with DPI of diatomic molecules, we refer to such a PAD as a recoil-frame PAD (RFPAD). When the dissociation is fast compared to molecular rotational and bending motions, the emission directions of the heavy fragments can be used to determine the orientation of the bonds that are broken in the DPI at the time of the ionization, which is known as the axial-recoil approximation (ARA). When the ARA is valid, the RFPADs correspond to molecular-frame photoelectron angular distributions (MFPADs) when the momenta of a sufficient number of the heavy fragments are determined. When only two fragments are formed, the experiment cannot measure the orientation of the fragments about the recoil axes so that the resulting measured PAD is an azimuthally averaged RFPAD (AA-RFPAD). In this study we consider how the breakdown of the ARA due to rotation will modify the observed RFPADs for DPI processes in nonlinear molecules for ionization by light of arbitrary polarization. This model is applied to the core C 1 s DPI of CH4, with the results compared to experimental measurements and previous theoretical calculations done within the ARA. The published results indicate that there is a breakdown in the ARA for two-fragment events where the heavy-fragment kinetic energy release was less than 9 eV. Including the breakdown of the ARA due to rotation in our calculations gives very good agreement with the experimental AA-RFPAD, leading to an estimate of upper bounds on the predissociative lifetimes as a function of the kinetic energy release of the intermediate ion states formed in the DPI process.

  16. Ionization and dissociation of N2 and CO in collisions with 2.3q-keV Arq+ (8<=q<=14)

    NASA Astrophysics Data System (ADS)

    Vancura, J.; Kostroun, V. O.

    1994-01-01

    The charge-state and energy distribution of molecular ions and fragments produced in low-energy, highly-charged-argon-ion collisions with N2 and CO were measured. Arq+ (8<=q<=14) ions produced by an electron-beam ion source and extracted at 2.3 kV interacted with a molecular-target gas jet located in the ionization region of a time-of-flight spectrometer. The resulting molecular recoils and fragments were analyzed by time of flight. For a given molecular target, the measured spectra are all similar and do not depend on the incident argon-projectile charge state. The spectra are dominated by the singly charged ion, either N+2 or CO+. The stable or long-lived metastable doubly charged molecular ion CO2+ is the second most prominent feature in Arq+ on the CO spectra. Similarly, N2+2, which cannot be distinguished from N+, is also presumed to be present in Arq+ on the N2 spectra. The remaining peaks are associated with the dissociation of the NQ+2 and COQ+ (2<=Q<=6) molecular ions formed in the collision. The peak positions correspond to fragments of a given mass-to-charge ratio and kinetic energy calculated assuming vertical target ionization.

  17. Metastable Oxygen Production by Electron-Impact of Oxygen

    NASA Astrophysics Data System (ADS)

    Hein, J. D.; Malone, C. P.; Johnson, P. V.; Kanik, I.

    2014-12-01

    Electron-impact excitation processes involving atomic and molecular oxygen are important in atmospheric interactions. The production of long-lived metastable O(1S) and O(1D) through electron impact of oxygen-containing molecules plays a significant role in the dynamics of planetary atmospheres (Earth, Mars, Europa, Io, Enceladus) and cometary bodies (Hale-Bopp). The electron-impact excitation channels to O(1S) and O(1D) are important for determining energy partitioning and dynamics. To reliably model natural phenomena and interpret observational data, the accurate determination of underlying collision processes (cross sections, dissociation dynamics) through fundamental experimental studies is essential. The detection of metastable species in laboratory experiments requires a novel approach. Typical radiative de-excitation detection techniques cannot be performed due to the long-lived nature of excited species, and conventional particle detectors are insensitive to the low internal energies O(1S) and O(1D). We have recently constructed an apparatus to detect and characterize metastable oxygen production by electron impact using the "rare gas conversion technique." Recent results will be presented, including absolute excitation functions for target gases O2, CO, CO2, and N2O. This work was performed at the Jet Propulsion Laboratory (JPL), California Institute of Technology, under a contract with the National Aeronautics and Space Administration (NASA). Financial support through NASA's OPR, PATM, and MFRP programs, as well as the NASA Postdoctoral Program (NPP) are gratefully acknowledged.

  18. The lifetime of the perpendicular minimum of cis-stilbene observed by dissociative intense-laser field ionization

    NASA Astrophysics Data System (ADS)

    Fuß, W.; Kosmidis, C.; Schmid, W. E.; Trushin, S. A.

    2004-02-01

    Cis-stilbene was excited by one photon at 270 nm in the gas phase and then probed by ionization at infrared wavelengths (810 and 2100 nm), recording the delay-time dependent mass spectra. We found not only a decay of 300 fs, previously assigned to departure from the fluorescent region, but also a second time constant (160 fs), probably representing departure from the 'perpendicular minimum' (excited state with twisted ethene part). In addition, two coherent oscillations (periods 140 and ≈600 fs) were found in the 300-fs window. We discuss their implications for the initial motion and point out the importance of vibronic interaction of excited states.

  19. Electron Emission from Slightly Oxidized Depleted Uranium Generated by its Own Radioactivity Measured by Electron Spectroscopy, and Electron-Induced Dissociation and Ionization of Hydrogen Near its Surface.

    SciTech Connect

    Siekhaus, W J; Nelson, A J

    2011-10-26

    Energy dependent electron emission (counts per second) between zero and 1.4 keV generated by the natural reactivity of uranium was measured by an electrostatic spectrometer with known acceptance angle and acceptance area. The electron intensity decreases continuously with energy, but at different rates in different energy regimes, suggesting that a variety of processes may be involved in producing the observed electron emission. The spectrum was converted to energy dependent electron flux (e-/cm{sup 2} s) using the assumption that the emission has a cosine angular distribution. The flux decreased rapidly from {approx}10{sup 6}/cm{sup 2}s to {approx}10{sup 5}/cm{sup 2}s in the energy range from zero to 200 eV, and then more slowly from {approx}10{sup 5}/cm{sup 2}s to {approx}3*10{sup 4}/cm{sup 2} s in the range from 200 to 1400 eV. The energy dependent electron mean free path in gases together with literature cross sections for electron induced reactions were used to determine the number of ionization and dissociation reactions per cm{sup 2}s within the inelastic mean free path of electrons, and found to be about 1.3*10{sup 8}/cm{sup 2}s and 1.5*10{sup 7}/cm{sup 2}s, respectively, for hydrogen. An estimate of the number of ionization and dissociation reactions occurring within the total range, rather than the mean free path of electrons in gases resulted in 6.2*10{sup 9}/cm{sup 2}s and 1.3*10{sup 9}/cm{sup 2}s, respectively. The total energy flux carried by electrons from the surface is suspiciously close to the total possible energy generated by one gram of uranium. A likely source of error is the assumption that the electron emission has a cosine distribution. Angular distribution measurements of the electron emission would check that assumption, and actual measurement of the total current emanating from the surface are needed to confirm the value of the current calculated in section II. These results must therefore be used with caution - until they are confirmed

  20. Electron-impact-induced {ital K} plus {ital M} shell ionization in solid targets of medium-{ital Z} elements studied by means of high-resolution x-ray spectroscopy

    SciTech Connect

    Ludziejewski, T.; Rymuza, P.; Sujkowski, Z.; Dousse, J.; Rheme, C.; Polasik, M.

    1996-07-01

    The {ital K}{beta}{sub 2} x-ray spectra of zirconium, niobium, molybdenum, and palladium bombarded by 150 and 300 keV electrons were measured with a high-resolution transmission curved crystal spectrometer. Multiconfiguration Dirac-Fock calculations were used for the decomposition of the experimental spectra into the {ital K}{beta}{sub 2}{ital M}{sup 0} (diagram) and {ital K}{beta}{sub 2}{ital M}{sup 1} (satellite) components. The probabilities of energy dependent (direct Coulomb and two-step) processes were estimated from the differences in the satellite line yields for electrons and photons. The satellite yields are found to be considerably enhanced in comparison with those for the proton-induced ionization recently measured and analyzed in the same way [T. Ludziejewski {ital et} {ital al}., Phys. Rev. A {bold 52}, 2791 (1995)]. This result indicates the importance of multielectron effects in the {ital K} plus {ital M} shell ionization by energetic projectiles. {copyright} {ital 1996 The American Physical Society.}

  1. Study of gas-phase O-H bond dissociation enthalpies and ionization potentials of substituted phenols - Applicability of ab initio and DFT/B3LYP methods

    NASA Astrophysics Data System (ADS)

    Klein, Erik; Lukeš, Vladimír

    2006-11-01

    In this paper, the study of phenol and 37 compounds representing various ortho-, para-, and meta-substituted phenols is presented. Molecules and their radical structures were studied using ab initio methods with inclusion of correlation energy and DFT in order to calculate the O-H bond dissociation enthalpies (BDEs) and vertical ionization potentials (IPs). Calculated BDEs and IPs were compared with available experimental values to ascertain the suitability of used methods, especially for the description of the substituent induced changes in BDE and IP. MP2, MP3, and MP4 methods do not give reliable results, since they significantly underestimate substituent induced changes in BDE and do not reflect distinct effect of substituents related to para and meta position correctly. DFT/B3LYP method reflects the effect of substituents on BDE satisfactorily, though ΔBDEs are in narrower range than experimental values. BDE of phenol was calculated also using CCSD(T) method in various basis sets. Both, DFT and HF methods describe the effect of substituents on IP identically. However, DFT considerably underestimates individual values. HF method gives IPs in very good agreement with experimental data. Obtained results show that dependences of BDEs and IPs on Hammett constants of the substituents are linear. Linearity of DFT BDE vs. IP dependence is even better than the dependences on Hammett constants and obtained equations allow estimating of O-H BDEs of meta- and para-substituted phenols from calculated IPs.

  2. Structural determination of glycosphingolipids as lithiated adducts by electrospray ionization mass spectrometry using low-energy collisional-activated dissociation on a triple stage quadrupole instrument.

    PubMed

    Hsu, F F; Turk, J

    2001-01-01

    Structural characterization of glycosphingolipids as their lithiated adducts using low-energy collisional-activated dissociation (CAD) tandem mass spectrometry with electrospray ionization (ESI) is described. The tandem mass spectra contain abundant fragment ions reflecting the long chain base (LCB), fatty acid, and the sugar constituent of the molecule and permit unequivocal identification of cerebrosides, di-, trihexosyl ceramides and globosides. The major fragmentation pathways arise from loss of the sugar moiety to yield a lithiated ceramide ion, which undergoes further fragmentation to form multiple fragment ions that confirm the structures of the fatty acid and LCB. The mechanisms for the ion formation and the possible configuration of the fragment ions, resulting from CAD of the lithiated molecular ions ([M + Li]+) of monoglycosylceramides are proposed. The mechanisms were supported by CAD and source CAD tandem mass spectra of various cerebrosides and of their analogous molecules prepared by H-D exchange. Constant neutral loss and precursor ion scannings to identify galactosylceramides with sphingosine or sphinganine LCB subclasses, and with specific N-2-hydroxyl fatty acid subclass in mixtures are also demonstrated. PMID:11142362

  3. Electron Emission From Slightly Oxidized Delta-stabilized Plutonium Generated by its Radioactivity, and Radiation Induced Ionization and Dissociation of Hydrogen at its Surface

    SciTech Connect

    Siekhaus, W J; Nelson, A J

    2011-10-26

    Energy dependent electron emission between zero and 1.4 keV generated by the natural reactivity of plutonium was measured by an electrostatic spectrometer with known acceptance angle and acceptance area. The electron spectral intensity decreases continuously except for a distinctive feature of unknown origin at approximately 180eV. The spectrum was converted to energy dependent electron flux (e/cm{sup 2} s) using the assumption that the emission has a cosine angular distribution. The energy dependent electron mean free path in gases and literature cross sections for electron induced reactions were used to determine the number of ionization and dissociation reactions per cm{sup 2} second, found to be about 8*10{sup 8}/cm{sup 2}s and 1.5*10{sup 8}/cm{sup 2}s, respectively, for hydrogen. These results are to be used with caution until complementary measurements can be made, e.g. independent measurement of the total emitted electron current, since the results here are based on the assumption that the electron emission has a cosine angular distribution. That is unlikely to be correct.

  4. Cross-sections for the formation of negative ions by electron impact on silane

    NASA Technical Reports Server (NTRS)

    Srivastava, S. K.; Krishnakumar, E.; De A. E Souza, A. C.

    1991-01-01

    Cross-sections and appearance potentials for the production of various negative ion species by electron impact on SiH4 have been measured. They are compared with two previous measurements which widely differ with each other. Hess' law has been applied to predict the various possible channels of dissociation.

  5. Resonance multiphoton ionization and dissociation of dimethyl ether via the {\\skew1\\tilde{\\rm C}^{\\prime}}, {\\skew1\\tilde{\\rm C}} and \\tilde{\\rm B} states

    NASA Astrophysics Data System (ADS)

    Mejia-Ospino, E.; García, G.; Guerrero, A.; Alvarez, I.; Cisneros, C.

    2005-01-01

    The three-photon resonance four-photon ionization and dissociation spectra of dimethyl ether (DME) are presented in the wavelength range 450-550 nm at 1 nm intervals. The (3+1) REMPI spectra show three prominent bands corresponding to the \\tildeB \\leftarrow \\skew1\\tildeX, {\\skew1\\tildeC} \\leftarrow \\skew1\\tildeX and {\\skew1\\tildeC^{\\prime}} \\leftarrow \\skew1\\tildeX transitions with origins at 61 457 cm-1 (7.615 eV), 59 055 cm-1 (7.322 eV) and 58 010 cm-1 (7.194 eV), respectively. Several ionized species, CH3+, CHnO+ (n = 1-3) and CH3OCH3+, are observed in the region of wavelengths studied here. In order to compare the results, a shorter wavelength multiphoton dissociation and ionization of DME at 355 nm is also presented. At this wavelength, DME undergoes neutral dissociation to CH3 and CH3O and each fragment is then ionized by multiphoton absorption. The fragmentation at 355 nm is very intense and only small fragments such as CH3+, CHO+, CH2+, CH+ and C+ ions are observed. The measurement of photoelectron energy allows us to establish that the DME ionization potential is at least 9.55 ± 0.15 eV. The experiments were performed using a Nd:YAG-OPO (optical parametric oscillator) tunable laser system coupled to a time-of-flight mass spectrometer and a hemispherical electron energy analyser.

  6. Surface ionization mass spectrometry of drugs in the thermal and hyperthermal energy range -- a comparative study

    NASA Astrophysics Data System (ADS)

    Dagan, Shai; Amirav, Aviv; Fujü, Toshihiro

    1995-12-01

    Thermal and hyperthermal surface ionization (SI) mass spectra of nicotine, caffeine and lidocaine were obtained using a rhenium oxide surface. Thermal surface ionization was studied on an oxidized surface positioned inside an electron impact ion source, while hyperthermal surface ionization (HSI) was obtained upon seeding the compounds into a hydrogen or helium supersonic molecular beam that scattered from the rhenium oxide surface. Both HSI and SI provide rich, informative and complementary mass spectral information. The results indicate that SI follows thermal dissociation processes on the surface prior to the desorption of the ion, while in HSI no thermal equilibrium is established and the ionization process is impulsive, followed by mostly unimolecular ion dissociation. HSI mass spectra are similar to electron impact mass spectra in the fragment ion masses, but the observed relative intensities are different. HSI is a softer ionization method compared to SI, and enables the degree of ion fragmentation to be tuned so that it can be minimized to a low level at low molecular kinetic energy. In SI, limited control over the degree of fragmentation is possible through the surface temperature. The analytical mass spectrometric applications of SI and HSI are briefly mentioned.

  7. Studies on the collision-induced dissociation of adipoR agonists after electrospray ionization and their implementation in sports drug testing.

    PubMed

    Dib, Josef; Schlörer, Nils; Schänzer, Wilhelm; Thevis, Mario

    2015-02-01

    AdipoR agonists are small, orally active molecules capable of mimicking the protein adiponectin, which represents an adipokine with antidiabetic and antiatherogenic effects. Two adiponectin receptors were reported in the literature referred to as adipoR1 and adipoR2. Activation of these receptors stimulates mitochondrial biogenesis and results in an improved oxidative metabolism (via adipoR1) and increased insulin sensitivity (via adipoR2). Hence, adipoR agonists are potentially performance enhancing substances and targets of proactive and preventive anti-doping measures. In this study, two adipoR agonists termed AdipoRon and 112254 as well as two isotopically labeled internal standards (ISTDs) were synthesized in three-step reactions. The products were fully characterized by nuclear magnetic resonance spectroscopy (NMR), mass spectrometry (MS) and density functional theory (DFT) computation. Collision-induced dissociation pathways following electrospray ionization were suggested based on the determined elemental compositions of product ions, comparison to product ions derived from labeled analogs (ISTDs), H/D-exchange experiments and the results of DFT calculations. The most abundant product ions were found at m/z 174, tentatively assigned to protonated 1-benzyl-1,2,3,4-tetrahydropyridine for AdipoRon, and m/z 207, suggested as protonated 1-(4-methoxybenzyl)piperazine, for 112254. Notably, the loss of the heterocyclic ring (i.e. piperazine and piperidine, respectively) in a supposedly intramolecular elimination reaction was observed in both cases. A qualitative determination of both AdipoR agonists in human plasma was established and fully validated for doping control purposes. Validation items such as recovery (86-89%), specificity, linearity, lower limit of detection (1 ng/ml), intraday (3-18%) and interday (5-16%) precision as well as ion suppression or enhancement were determined. Based on these findings adipoR agonists can be implemented in sports drug

  8. Comparative anti-inflammatory activities of curcumin and tetrahydrocurcumin based on the phenolic O-H bond dissociation enthalpy, ionization potential and quantum chemical descriptor.

    PubMed

    Murakami, Yukio; Ishii, Hiroaki; Takada, Naoki; Tanaka, Shoji; Machino, Mamoru; Ito, Shigeru; Fujisawa, Seiichiro

    2008-01-01

    Curcumin and its reduced derivative tetrahydrocurcumin have been shown to exhibit chemopreventive activity. Cyclooxygenase-2 (COX-2) inhibition in lipopolysaccharide (LPS)- or Porphyromonas gingivalis fimbria-stimulated RAW 264.7 cells was investigated using Northern blot analysis. The fimbria-stimulated expression of the COX-2 gene was inhibited by curcumin but not by tetrahydrocurcumin. LPS-stimulated COX-2 gene expression was completely inhibited by curcumin, but an increase in the concentration of tetrahydrocurcumin did not cause complete inhibition of COX-2 expression. The inhibitory effect of curcumin on nuclear factor kappa B (NF-kappaB) activation in the cells was clearly observed, but that of tetrahydrocurcumin was incomplete even at a concentration of 20 microM. To explain the difference in effect between the two compounds, analysis of the frontier orbital was performed using ab initio 6-31G* wave function. The calculated chemical hardness (eta) for curcumin was clearly smaller, whereas its electronegativity (chi) and electrophilicity (omega) were clearly greater than the corresponding values for the curcumin-related compounds tetrahydrocurcumin, isoeugenol and eugenol. This suggested that the anti-inflammatory activities of curcumin may be related to eta-, chi- and/or omega-controlled enzymes. In addition, the bond dissociation enthalpy (BDE) of the phenolic OH was calculated using the density function theory (DFT)/B3LY. The total BDE values of curcumin and tetrahydrocurcumin were almost identical, but the BDE of one-electron oxidation and ionization potential (IP) for curcumin were lower than those for tetrahydrocurcumin, suggesting the highly pro-oxidative activity of curcumin. Curcumin has both oxidant and antioxidant properties. A causal link between the anti-inflammatory activities and molecular properties of phenolic antioxidants is suggested. PMID:18507010

  9. Dissociative electron attachment to titatinum tetrachloride and titanium tetraisopropoxide

    NASA Astrophysics Data System (ADS)

    Bjarnason, Elías H.; Ómarsson, Benedikt; Engmann, Sarah; Ómarsson, Frímann H.; Ingólfsson, Oddur

    2014-05-01

    Here we present a dissociative electron attachment study of titanium tetrachloride and titanium tetraisopropoxide in the incident electron energy range from about 0-18 eV. The results are compared to electron impact ionization and fragmentation of these compounds and discussed in relation to the role of secondary electrons in focused electron beam induced deposition. We also use the opportunity and describe in detail a recently constructed crossed beam apparatus for the study of the energy dependency of ion formation in low energy electron interaction with gas phase molecules. Contribution to the Topical Issue "Electron and Positron Induced Processes", edited by Michael Brunger, Radu Campeanu, Masamitsu Hoshino, Oddur Ingólfsson, Paulo Limão-Vieira, Nigel Mason, Yasuyuki Nagashima and Hajime Tanuma.

  10. Simultaneous ionization and excitation of helium by electron impact

    NASA Astrophysics Data System (ADS)

    Dal Cappello, C.; Roy, A. C.; Ren, X. G.; Dey, R.

    2008-02-01

    We present numerical results for He (1s2) (e, 2e) He+ reaction process for transitions to the n = 1, 2 and 3 states of He+ for noncoplanar symmetric geometry at incident energies of 1000 and 1600 eV. The calculations are performed using the plane wave impulse approximation (PWIA) and the 3C method (also called the Brauner, Briggs and Klar (BBK) model) that includes post collision interaction and multiple scattering effects. In both the methods we have used the highly correlated configuration interaction wave function for the ground state of helium. A comparison of the present theoretical cross sections with the recent measured data of Ren et al. [X.G. Ren, C.G. Ning, J.K. Deng, G.L. Su, S.F. Zhang, Y.R. Huang, G.Q. Li, Phys. Rev. A 72 (2005) 042718] shows reasonably good agreement.

  11. Ionization Properties of Molecules Commonly Used for Plasma Processing of Semi-Conductors

    NASA Technical Reports Server (NTRS)

    Srivastava, S. K.

    2000-01-01

    Two types of processes are involved in plasma processing of semi-conductors. They are: plasma etching or cleaning and plasma deposition of the semi-conducting materials. For plasma etching of semi-conductors mostly halogen containing gases are used as additives to gases such as O2 and N2. For plasma deposition gases such as C2H2, SiH4, Si2H6 have been tested in the past. For an optimal performance of a reactor it is important to model the plasma. In this modeling effort electron impact excitation and ionization cross sections play a central role. For ionization balance calculations values of ionization cross sections are needed. Ion molecule reactions determine the ultimate composition of the plasma. Recently it has been discovered that the by products of many of these plasmas are per fluro hydrocarbons (PFCs) which are highly infrared absorbing species and have long life times in the atmosphere. They cause global warming. A lot of research is being pursued at the present time to find alternative molecules which do not produce global warming gases as the and product of the plasma processing reactor. There is also interest in the ionization and dissociative ionization properties of these molecules from the point view of the plasma abatement of the pollutant gases at the exhaust of the semi-conductor processing reactors. At the conference ionization and dissociative ionization properties of some of these molecules will be presented.

  12. Pulsed field-ionization photoelectron-photoion coincidence study of the process N{sub 2}+h{nu}{yields}N{sup +}+N+e{sup -}: Bond dissociation energies of N{sub 2} and N{sub 2}{sup +}

    SciTech Connect

    Tang Xiaonan; Hou Yu; Ng, C.Y.; Ruscic, Branko

    2005-08-15

    We have examined the dissociative photoionization reaction N{sub 2}+h{nu}{yields}N{sup +}+N+e{sup -} near its threshold using the pulsed field-ionization photoelectron-photoion coincidence (PFI-PEPICO) time-of-flight (TOF) method. By examining the kinetic-energy release based on the simulation of the N{sup +} PFI-PEPICO TOF peak profile as a function of vacuum ultraviolet photon energy and by analyzing the breakdown curves of N{sup +} and N{sub 2}{sup +}, we have determined the 0-K threshold or appearance energy (AE) of this reaction to be 24.2884{+-}0.0010 eV. Using this 0-K AE, together with known ionization energies of N and N{sub 2}, results in more precise values for the 0-K bond dissociation energies of N-N (9.7543{+-}0.0010 eV) and N-N{sup +} (8.7076{+-}0.0010 eV) and the 0-K heats of formation for N (112.469{+-}0.012 kcal/mol) and N{sup +} (447.634{+-}0.012 kcal/mol)

  13. Dissociation rates of diatomic molecules. Final report, 15 September 1985-15 May 1992

    SciTech Connect

    Cosby, P.C.; Helm, H.

    1992-12-01

    Absolute cross sections were measured for the electron-impact dissociation of simple molecules using a novel fast beam technique with multicoincident detection of the dissociation fragments. Translational energy released in the dissociation and product mass ratios were explicitly measured, allowing a detailed understanding of the dissociation mechanisms. The technique was applied to the molecules of nitrogen, oxygen, carbon monoxide, carbon dioxide, nitrogen dioxide, chlorine, and other molecules. A detailed description of the measurement technique is presented together with the measured data.... Dissociation, electron impact, cross sections, nitrogen, oxygen, carbon monoxide, carbon dioxide, nitrogen dioxide, chlorine.

  14. Electron-impact excitation of nitric oxide.

    NASA Technical Reports Server (NTRS)

    Stone, E. J.; Zipf, E. C.

    1972-01-01

    The absolute cross sections for the excitation of the nitrosyl cation Baer-Miescher bands, two nitric oxide bands, and several atomic nitrogen multiplets in the vacuum UV by electron impact on NO have been measured over an energy range extending from threshold to 300 eV. The variation of the dipole transition moment for the nitrosyl cation band system was also determined.

  15. Electron impact collision strengths for excitation of highly charged ions

    SciTech Connect

    Sampson, D.H. . Dept. of Astronomy and Astrophysics)

    1990-08-20

    The principle task given us by the Lawrence Livermore National Laboratory (LLNL) to perform under Subcontract 6181405 was to develop a method and corresponding computer programs to make very rapid, yet accurate, fully relativistic and quasirelativistic calculations of cross sections or collision strengths for electron impact excitation of highly charged ions with any value for the nuclear charge number Z. Also while this major code development was being done we were asked to calculate cross sections of interest using our previous rapid, more approximate codes, which used hydrogenic basis functions and screening constants with both the electron-electron Coulomb interaction and relativistic interactions included by perturbation theory. We were also asked to determine the branching ratio for ionization to various final states in complex cases, where two or more states corresponding to the final configuration of the ion were possible.

  16. Ab initio characterization of the HCO{sup x} (x = {minus}1, 0, +1) species: Structures, vibrational frequencies, CH bond dissociation energies, and HCO ionization potential and electron affinity

    SciTech Connect

    Mourik, T. van; Dunning, T.H. Jr.; Peterson, K.A.

    2000-03-23

    The potential energy surfaces of the HCO{sup x} (x = +1, 0, -1) species near their equilibrium geometries have been calculated employing coupled cluster methods with augmented correlation consistent basis sets. The equilibrium structures, vibrational frequencies, zero point energies, and dissociation energies were computed for all three species. Valence-electron CCSD(T) calculations with the aug-cc-pV5Z basis set predict CH bond dissociation energies, D{sub 0}, of 140.3 kcal/mol for HCO{sup +}, 14.0 kcal/mol for HCO, and 4.5 kcal/mol for HCO{sup {minus}}, in good agreement with experiment (140.1 {+-} 1, 13.9--14.3, and 5.2 {+-} 0.2 kcal/mol, respectively). The same calculations predict the electron affinity, EA{sub 0}, and ionization potential, IP{sub 0}, of HCO to be 7.7 and 187.3 kcal/mol; these values are within 0.5 kcal/mol of the measured values. Inclusion of core-valence correlation corrections has only a minor effect on the calculated energetics.

  17. [C II] 158 μm and [N II] 205 μm emission from IC 342. Disentangling the emission from ionized and photo-dissociated regions

    NASA Astrophysics Data System (ADS)

    Röllig, M.; Simon, R.; Güsten, R.; Stutzki, J.; Israel, F. P.; Jacobs, K.

    2016-06-01

    Context. Atomic fine-structure line emission is a major cooling process in the interstellar medium (ISM). In particular the [C II] 158 μm line is one of the dominant cooling lines in photon-dominated regions (PDRs). However, it is not confined to PDRs but can also originate from the ionized gas closely surrounding young massive stars. The proportion of the [C II] emission from H II regions relative to that from PDRs can vary significantly. Aims: We investigate the question of how much of the [C II] emission in the nucleus of the nearby spiral galaxy IC 342 is contributed by PDRs and by the ionized gas. We examine the spatial variations of starburst/PDR activity and study the correlation of the [C II] line with the [N II] 205 μm emission line coming exclusively from the H II regions. Methods: We present small maps of [C II] 158 μm and [N II] 205 μm lines recently observed with the GREAT receiver on board SOFIA. We present different methods to utilize the superior spatial and spectral resolution of our new data to infer information on how the gas kinematics in the nuclear region influence the observed line profiles. In particular we present a super-resolution method to derive how unresolved, kinematically correlated structures in the beam contribute to the observed line shapes. Results: We find that the emission coming from the ionized gas shows a kinematic component in addition to the general Doppler signature of the molecular gas. We interpret this as the signature of two bi-polar lobes of ionized gas expanding out of the galactic plane. We then show how this requires an adaptation of our understanding of the geometrical structure of the nucleus of IC 342. Examining the starburst activity we find ratios I( [C II] ) /I(12CO(1-0)) between 400 and 1800 in energy units. Applying predictions from numerical models of H II and PDR regions to derive the contribution from the ionized phase to the total [C II] emission we find that 35-90% of the observed [C II] intensity

  18. Excitation of atomic nitrogen by electron impact.

    NASA Technical Reports Server (NTRS)

    Stone, E. J.; Zipf, E. C.

    1973-01-01

    Measurement of the absolute cross sections for the excitation of a number of N I multiplets by electron impact on atomic nitrogen. Two of these cross sections - 1134 and 1200 A - are found to be large, reaching 2.0 x 10 to the minus 16th and 2.5 x 10 to the minus 16th sq cm at their peaks, respectively. The presence of vibrationally excited molecular nitrogen in the discharged gas is confirmed, and its effect on the measurements is discussed. The ratio of the oscillator strengths of the 1200- and 1134-A resonance transitions is measured to be 2.6 plus or minus 0.3.

  19. Electron-impact-induced tryptophan molecule fragmentation

    NASA Astrophysics Data System (ADS)

    Tamuliene, Jelena; Romanova, Liudmila G.; Vukstich, Vasyl S.; Papp, Alexander V.; Snegursky, Alexander V.

    2015-01-01

    The fragmentation of a gas-phase tryptophan molecule by a low-energy (<70 eV) electron impact was studied both experimentally and theoretically. Various positively charged fragments were observed and analyzed. A special attention was paid to the energy characteristics of the ionic fragment yield. The geometrical parameters of the initial molecule rearrangement were also analyzed. The fragmentation observed was due to either a simple bond cleavage or more complex reactions involving molecular rearrangements. Contribution to the Topical Issue "Elementary Processes with Atoms and Molecules in Isolated and Aggregated States", edited by Friedrich Aumayr, Bratislav Marinkovic, Stefan Matejcik, John Tanis and Kurt H. Becker.

  20. Electron-impact excitation of holmium atoms

    SciTech Connect

    Smirnov, Yu M

    2000-06-30

    The electron-impact excitation of holmium atoms was studied by the method of extended crossing beams. The cross sections and the optical excitation functions were obtained for odd levels of Ho I, including the 22014 cm{sup -1} laser level. Over 99% of the atoms were shown to reside in the ground level prior to collisions with electrons. Also measured were the excitation cross sections for six even levels, which presumably participate in the formation of inversion population in a gas-discharge holmium vapour laser. (laser applications and other topics in quantum electronics)

  1. Electron impact excitation of SF6

    NASA Technical Reports Server (NTRS)

    Trajmar, S.; Chutjian, A.

    1977-01-01

    A study of the electron impact energy-loss spectrum of SF6 under both optical (low scattering angle, high impact energy) and non-optical conditions (high scattering angle, low impact energy) has revealed a number of electronic excitation processes. With the help of theoretical calculations, several of these transitions have been assigned and approximate cross sections associated with four features have been determined. In addition, a strong resonance at 12 eV has been observed in both elastic and vibrationally inelastic (delta E = 0.092 eV) channels.

  2. Calculated ionization rates, ion densities, and airglow emission rates due to precipitating electrons in the nightside ionosphere of Mars

    NASA Technical Reports Server (NTRS)

    Haider, S. A.; Kim, J.; Nagy, A. F.; Keller, C. N.; Verigin, M. I.; Gringauz, K. I.; Shutte, N. M.; Szego, K.; Kiraly, P.

    1992-01-01

    The calculations presented in this paper clearly establish that the electron fluxes measured by the HARP instrument, carried on board Phobos 2, could cause significant electron impact ionization and excitation in the nightside atmosphere of Mars, if these electrons actually do precipitate. The calculated peak electron densities were found to be about a factor of 2 larger than the mean observed nightside densities, indicating that if a significant fraction of the measured electrons actually precipitate, they could be the dominant mechanism responsible for maintaining the nightside ionosphere. The calculated zenith column emission rates of the O I 5577-A and 6300-A and CO Cameron band emissions, due to electron impact and dissociative recombination mechanisms, were found to be significant.

  3. Measurement of Few Body Interactions in Tri-Atomic Molecular Dissociation into Three Charged Particles

    NASA Astrophysics Data System (ADS)

    Mueller, Dennis; Jordon-Thaden, Brandon; Weise, Lisa; Jaecks, Duane

    2010-03-01

    Threshold ionization of atoms by electron impact remains an area of interest. Near threshold, where the total energy of the system is approximately zero, the motion of charged particles is highly correlated. Similarly, near threshold dissociation into three or more charges particles is involve highly correlated motion as the particles slowly move apart under the influence of the long-range Coulomb interaction. We will present a novel approach to gain insight into these interactions, where no simplifying approximations such as placing one of the particles near the center-of-mass, is theoretically viable. In these triple coincidence experiments, the final state momenta of all particles are measured with sub-meV resolution sufficient to resolve rovibrational levels. This allows us to determine the initial state of the tri-atomic molecular ion.

  4. Spondylopelvic dissociation.

    PubMed

    Sullivan, Matthew P; Smith, Harvey E; Schuster, James M; Donegan, Derek; Mehta, Samir; Ahn, Jaimo

    2014-01-01

    Spondylopelvic dissociation is a complex injury pattern resulting in multiplanar instability of the lumbopelvis. These injuries have traditionally been known as "suicide jumper's fractures" and have recently increased in prevalence as a result of under-vehicle explosions seen in the past decade of military conflicts in the Middle East. The hallmarks of spondylopelvic dissociation are bilateral vertical sacral fractures with a horizontal component, resulting in lumbosacral instability in the sagittal and axial planes. Surgical treatment has evolved greatly and both percutaneous and open options are available, with triangular osteosynthesis being the most relied on method of fixation. PMID:24267208

  5. Electron-impact of the OI 1641.3 A line emission

    NASA Technical Reports Server (NTRS)

    Erdman, P. W.; Zipf, E. C.

    1986-01-01

    The cross section for the dissociative excitation of the forbidden OI(2p41D-3s3S, 1641.3 A) transition by electron impact on O2 is measured. At 100 eV, a cross section value of 1.22 x 10 to the -23/sq cm + 2 - 35 percent is found. This result is consistent with recent estimates of this branching ratio from theoretical calculations and aeronomical observations and supports the suggestion by Meier et al. (1985) that observation of the OI 1641.3 A line would be useful for remote monitoring of atomic oxygen in the upper atmosphere.

  6. The Middle Ultraviolet-Visible Spectrum of H2 Excited by Electron Impact

    NASA Technical Reports Server (NTRS)

    James, Geoffrey K.; Ajello, Joseph M.; Pryor, Wayne R.

    2000-01-01

    The electron-impact-induced emission spectrum of H2 has been measured in the extended wavelength region 175-530 mm at a spectral resolution of 1.7 mm (FWHM). The laboratory spectra are characterized by underlying H2 (a (sup 3) Sigma(sup +, sub g) to b (sup 3) Sigma(sup +, sub u) continuum emission. together with many strong lines assigned to the radiative decay of the gerade singlet states of H2, and to members of the H Balmer series resulting from dissociative excitation of H2.

  7. Electron Impact Collision Strength in Si IX

    NASA Astrophysics Data System (ADS)

    Noman, Hala; Gokce, Y.; Nahar, Sultana; Pradhan, Anil

    2016-05-01

    Results from work in progress under Iron Project on the electron impact excitation collision strengths and rate coefficients for transitions between the fine-structure levels of the 2s2 2p2 , 2 s 2p3 , 2p4 , 2s2 2 p 3 s , 2s2 2 p 3 p , and 2s2 2 p 3 d configurations in Si IX will be presented. The fine structure collision strength has been calculated at very fine energy mesh using relativistic effects in Breit-Pauli R-matrix method. Maxwellian averaged collision strengths have been tabulated for all possible transitions among all 46 enrgy levels. We made comparisions of our results with the previously reported results in the literature and found significant differences in low the temperature range (Te < 106 K) for few of the transitions. The correction to the previous reported values results due to more extensive expansion for Si IX target states.

  8. Relative dissociation fractions of SF6 under impact of 15-keV to 30-keV H- and C- negative ions

    NASA Astrophysics Data System (ADS)

    Zhao, Zilong; Li, Junqin; Zhang, Xuemei

    2013-10-01

    The relative dissociation fractions for the production of fragment ions and ion pairs of SF6 are studied for H- and C- impact in the energy range from 15 to 30 keV. Recoil ions (SF4+, SF3+, SF2+, SF+, S+, F+, SF42+, SF22+) and ion pairs (SF3++F+,SF2++F+,SF++F+,S++F+, F++F+) are detected and identified in coincidence with scattered projectiles in two charge states (q=0 and q=+1) by using a time-of-flight spectrometer. The relative dissociation fractions are energy dependent for both single-electron-loss (SL) channel and double-electron-loss (DL) channel processes for certain negative ions. It is also found that the relative dissociation fractions for DL are larger than those for SL. In addition, the degree of fragmentation will become greater with a larger mass number of the projectiles at the same impact energy for the same electron-loss channel. A comparison of the time-of-flight spectra is made between that under negative-ion impact and that under electron impact, and it is found that the probability of production of SFn+ ions with n odd is higher than that of similar ions with n even, and the probability of production of SFn2+ ions with n even is higher than that of similar ions withn odd under H-, C-, positive-ion, and electron impact. We analyze this interesting phenomenon from the bond-dissociation energies of SFn+ and SFn2+. We also analyze the coincident time-of-flight spectra of two fragment ions resulting from double ionization of SF6 by H- and C- impact and describe the major dissociation pathways of SF62+ for H- and C- impact in the energy range from 15 to 30 keV.

  9. Dissociative Electron Attachment

    NASA Astrophysics Data System (ADS)

    Arreola, Esmeralda; Esmeralda Arreola Collaboration; Leigh Hargreaves Collaboration

    Since the pioneering work of Boudiaffa et al., it has been understood that electrons, even with energies near or below the ionization threshold, are capable of initiating strand-breaks in human DNA. This discovery raised important questions for cancer treatments, since sub-ionizing electrons are known to be the most copiously produced secondary product of radiation therapy. But even to date these factors are largely excluded from dosimetry calculations. This lack of inclusion is, at least in part, certainly due to the dearth of fundamental data describing low-energy electron interactions with nucleotide molecules that form the basis of DNA. Understanding of how such slow electrons are able to damage DNA remains incomplete, but the strongly peaked nature of Boudiaffa et al.'s data gives strong hints at resonantly driven collision processes. DNA damage is therefore most likely driven by ``dissociative electron attachment'' (DEA). DEA is a rather complicated process to model due to the coupling of electronic and nuclear degrees of freedom in the molecule. At the California State University Fullerton, we are currently commissioning a new spectrometer to study dissociation channels, reaction rates and orientation effects in DEA collisions between slow electrons and nucleotide molecules. At the meeting we will present design parameters and commissioning data for this new apparatus.

  10. Electron impact rotationally elastic total cross section for formamide

    SciTech Connect

    Vinodkumar, Minaxi; Limbachiya, Chetan; Desai, Hardik Vinodkumar, P. C.

    2014-09-28

    This paper reports computational results of the total cross sections for electron impact on formamide (HCONH₂) over a wide range of energies from 0.01 eV to 5 keV. Total cross sections over such a wide range are reported for the first time as the earlier reported data is up to maximum of 12 eV. Below ionization threshold of the target, we performed ab initio calculations using UK molecular R-Matrix code within static, exchange plus polarization (SEP), and close coupling approximations. Twenty eight target states are included in close coupling formalism. Total 350 channels and 2410 configuration state functions are included in the calculations. We observe a π* shape resonance at 3.41 eV and a σ* resonance at 15.3 eV as against similar resonances reported at 3.77 eV and 14.9 eV, respectively, by Goumans et al. [J. Chem. Theory Comput. 5, 217 (2009)] using SEP model. The cross sections at higher energies are evaluated using the spherical complex optical potential formalism. The two methods are found to be consistent with a smooth cross over at 18 eV. The vertical excitation energies, electronic excitation cross sections, differential cross sections, momentum transfer, and total cross sections are computed. In absence of experimental data, we compared our computed total cross sections with available other theoretical results.

  11. Electron impact rotationally elastic total cross section for formamide

    NASA Astrophysics Data System (ADS)

    Vinodkumar, Minaxi; Limbachiya, Chetan; Desai, Hardik; Vinodkumar, P. C.

    2014-09-01

    This paper reports computational results of the total cross sections for electron impact on formamide (HCONH2) over a wide range of energies from 0.01 eV to 5 keV. Total cross sections over such a wide range are reported for the first time as the earlier reported data is up to maximum of 12 eV. Below ionization threshold of the target, we performed ab initio calculations using UK molecular R-Matrix code within static, exchange plus polarization (SEP), and close coupling approximations. Twenty eight target states are included in close coupling formalism. Total 350 channels and 2410 configuration state functions are included in the calculations. We observe a π* shape resonance at 3.41 eV and a σ* resonance at 15.3 eV as against similar resonances reported at 3.77 eV and 14.9 eV, respectively, by Goumans et al. [J. Chem. Theory Comput. 5, 217 (2009)] using SEP model. The cross sections at higher energies are evaluated using the spherical complex optical potential formalism. The two methods are found to be consistent with a smooth cross over at 18 eV. The vertical excitation energies, electronic excitation cross sections, differential cross sections, momentum transfer, and total cross sections are computed. In absence of experimental data, we compared our computed total cross sections with available other theoretical results.

  12. Ionizing Collisions of Electrons with Radical Species OH, H2 O2 and HO2; Theoretical Calculations

    NASA Astrophysics Data System (ADS)

    Joshipura, K. N.; Pandya, S. H.; Vaishnav, B. G.; Patel, U. R.

    2016-05-01

    In this paper we present our calculated total ionization cross sections (TICS) of electron impact on radical targets OH, H2 O2 and HO2 at energies from threshold to 2000 eV. Reactive species such as these pose difficulties in measurements of electron scattering cross sections. No measured data have been reported in this regard except an isolated TICS measurement on OH radical, and hence the present work on the title radicals hold significance. These radical species are present in an environment in which water molecules undergo dissociation (neutral or ionic) in interactions with photons or electrons. The embedding environments could be quite diverse, ranging from our atmosphere to membranes of living cells. Ionization of OH, H2 O2 or HO2 can give rise to further chemistry in the relevant bulk medium. Therefore, it is appropriate and meaningful to examine electron impact ionization of these radicals in comparison with that of water molecules, for which accurate da are available. For the OH target single-centre scattering calculations are performed by starting with a 4-term complex potential, that describes simultaneous elastic plus inelastic scattering. TICS are obtained from the total inelastic cross sections in the complex scattering potential - ionization contribution formalism , a well established method. For H2 O2 and HO2 targets, we employ the additivity rule with overlap or screening corrections. Detailed results will be presented in the Conference.

  13. Absolute cross sections for electronic excitations of cytosine by low energy electron impact

    PubMed Central

    Bazin, M.; Michaud, M.; Sanche, L.

    2013-01-01

    The absolute cross sections (CS) for electronic excitations of cytosine by electron impact between 5 and 18 eV were measured by electron-energy loss (EEL) spectroscopy of the molecule deposited at low coverage on an inert Ar substrate. The lowest EEL features found at 3.55 and 4.02 eV are ascribed to transitions from the ground state to the two lowest triplet 1 3A′(π→π*) and 2 3A′(π→π*) valence states of the molecule. Their energy dependent CS exhibit essentially a common maximum at about 6 eV with a value of 1.84 × 10−17 cm2 for the former and 4.94 × 10−17 cm2 for the latter. In contrast, the CS for the next EEL feature at 4.65 eV, which is ascribed to the optically allowed transition to the 2 1A′(π→π*) valence state, shows only a steep rise to about 1.04 × 10−16 cm2 followed by a monotonous decrease with the incident electron energy. The higher EEL features at 5.39, 6.18, 6.83, and 7.55 eV are assigned to the excitations of the 3 3, 1A′(π→π*), 4 1A′(π→π*), 5 1A′(π→π*), and 6 1A′(π→π*) valence states, respectively. The CS for the 3 3, 1A′ and 4 1A′ states exhibit a common enhancement at about 10 eV superimposed on a more or less a steep rise, reaching respectively a maximum of 1.27 and 1.79 × 10−16 cm2, followed by a monotonous decrease. This latter enhancement and the maximum seen at about 6 eV in the lowest triplet states correspond to the core-excited electron resonances that have been found by dissociative electron attachment experiments with cytosine in the gas phase. The weak EEL feature found at 5.01 eV with a maximum CS of 3.8 × 10−18 cm2 near its excitation threshold is attributed to transitions from the ground state to the 1 3, 1A″(n→π*) states. The monotonous rise of the EEL signal above 8 eV is attributed to the ionization of the molecule. It is partitioned into four excitation energy regions at about 8.55, 9.21, 9.83, and 11.53 eV, which correspond closely to the ionization energies of

  14. Electron impact induced anion production in acetylene.

    PubMed

    Szymańska, Ewelina; Čadež, Iztok; Krishnakumar, E; Mason, Nigel J

    2014-02-28

    A detailed experimental investigation of electron induced anion production in acetylene, C2H2, in the energy range between 1 and 90 eV is presented. The anions are formed by two processes in this energy range: dissociative electron attachment (DEA) and dipolar dissociation (DD). DEA in C2H2 is found to lead to the formation of H(-) and C2(-)/C2H(-) through excitation of resonances in the electron energy range 1-15 eV. These anionic fragments are formed with super thermal kinetic energy and reveal no anisotropy in the angular distributions. DD in C2H2 leads to the formation of H(-), C(-)/CH(-) and C2(-)/C2H(-) with threshold energies of 15.7, 20.0 and 16.5 eV respectively. The measured anion yields have been used to calculate anion production rates for H(-), C(-)/CH(-) and C2(-)/C2H(-) in Titan's ionosphere. PMID:24343432

  15. Electron Impact Excitation Of Ti XIX

    NASA Astrophysics Data System (ADS)

    Aggarwal, Kanti M.; Keenan, F. P.

    2012-05-01

    Emission lines of Ti XIX are important for the modeling and diagnostics of lasing, fusion and astrophysical plasmas, for which atomic data are required for a variety of parameters, such as energy levels, radiative rates (A- values), and excitation rates or equivalently the effective collision strengths (Υ), which are obtained from the electron impact collision strengths (Ω). Experimentally, energy levels are available for Ti XIX on the NIST website, but there is paucity for accurate collisional atomic data. Therefore, here we report a complete set of results (namely energy levels, radiative rates, and effective collision strengths) for all transitions among the lowest 98 levels of Ti XIX. These levels belong to the (1s2) 2s2, 2s2p, 2p2, 2s3l, 2p3l, 2s4l, and 2p4l configurations. Finally, we also report the A- values for four types of transitions, namely electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2), because these are also required for plasma modeling. For our calculations of wavefunctions, we have adopted the fully relativistic GRASP code, and for the calculations of Ω, the Dirac atomic R-matrix code (DARC) of PH Norrington and IP Grant. Additionally, parallel calculations have also been performed with the Flexible Atomic Code (FAC) of Gu, so that all atomic parameters can be rigorously assessed for accuracy.

  16. Electron impact exctation of Al X

    NASA Astrophysics Data System (ADS)

    Aggarwal, Kanti; Keenan, Francis

    2013-05-01

    Emission lines of Al ions, including Al X, are important for the modeling and diagnostics of lasing, fusion and astrophysical plasmas, for which atomic data are required for a variety of parameters, such as energy levels, radiative rates (A- values), and excitation rates or equivalently the effective collision strengths (Υ), which are obtained from the electron impact collision strengths (Ω). Experimentally, energy levels are available for Al X on the NIST website, but there is paucity for accurate collisional atomic data. Therefore, here we report a complete set of results (namely energy levels, radiative rates, and effective collision strengths) for all transitions among the lowest 98 levels of Al X. These levels belong to the (1s2) 2s2, 2s2p, 2p2, 2s3 l, 2p3 l, 2s4 l, and 2p4 l configurations. Finally, we also report the A- values for four types of transitions, namely electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2), because these are also required for plasma modeling. For our calculations of wavefunctions, we have adopted the fully relativistic GRASP code, and for the calculations of Ω, the Dirac atomic R-matrix code (DARC) of PH Norrington and IP Grant. Additionally, parallel ca

  17. Electron Impact Exciation of Fe IX

    NASA Astrophysics Data System (ADS)

    Tayal, Swaraj; Zatsarinny, Oleg

    2015-05-01

    Transition probabilities and electron impact excitation collision strengths and rates for astrophysically important extreme ultraviolet lines of Fe IX are calculated. The 322 fine-structure levels of the 3s2 3p6 , 3s2 3p5 3 d , 3 s 3p6 3 d , 3s2 3p5 4 s , and 3s2 3p4 3d2 configurations are included in our calculations. The collision strengths have been calculated using the B-spline Breit-Pauli R-matrix method for all fine-structure transitions among the 322 levels. The mass, Darwin, and spin-orbit relativistic effects are included in the Breit-Pauli Hamiltonian in the scattering calculation. The one-body and two-body relativistic operators are included in the multi-configuration Hartree-Fock calculations of transition probabilities. Several sets of non-orthogonal spectroscopic and correlation radial orbitals are used to obtain accurate description of Fe IX levels and to represent the scattering functions. The calculated excitation energies are in very good agreement with experiment and represents an improvement over the previous calculations. The present collision strengths show reasonable agreement with the previously available R-matrix and distorted-wave calculations. This research is supported by NASA grant from the Solar and Heliophysics Program.

  18. Electron impact excitation of helium atom

    NASA Astrophysics Data System (ADS)

    Han, Xiao-Ying; Zeng, De-Ling; Gao, Xiang; Li, Jia-Ming

    2015-08-01

    A method to deal with the electron impact excitation cross sections of an atom from low to high incident energies are presented. This method combines the partial wave method and the first Born approximation (FBA), i.e., replacing the several lowest partial wave cross sections of the total cross sections within FBA by the corresponding exact partial wave cross sections. A new set of codes are developed to calculate the FBA partial wave cross sections. Using this method, the convergent e-He collision cross sections of optical-forbidden and optical-allowed transitions at low to high incident energies are obtained. The calculation results demonstrate the validity and efficiency of the method. Project supported by the National Basic Research Program of China (Grant Nos. 2011CB921501 and 2013CB922200), the National Natural Science Foundation of China (Grant Nos. 11274035, 11275029, 11328401, 11371218, 11474031, 11474032, and 11474034), and the Foundation of Development of Science and Technology of Chinese Academy of Engineering Physics (Grant Nos. 2013A0102005 and 2014A0102005).

  19. Electron impact mass spectrometry of oxindole, pseudoindoxyle and indolenine derivatives

    NASA Astrophysics Data System (ADS)

    Rodríguez, J. Gonzalo; Urrutia, Anahí; Canoira, Laureano

    1997-02-01

    The electron impact mass spectra of 22 compounds, grouped in five series, containing the oxindole, pseudoindoxyle and indolenine rings, some of them with potential pharmacological interest, have been studied, and their fragmentation patterns have been proposed on the basis of metastable studies, accurate mass measurements and fragmentation schemes upon electron impact of structurally related alkaloids.

  20. Electron-impact vibrational excitation of cyclopropane

    SciTech Connect

    Čurík, R. Čársky, P.; Allan, M.

    2015-04-14

    We report a very detailed test of the ab initio discrete momentum representation (DMR) method of calculating vibrational excitation of polyatomic molecules by electron impact, by comparison of its results with an extensive set of experimental data, covering the entire range of scattering angles from 10{sup ∘} to 180{sup ∘} and electron energies from 0.4 to 20 eV. The DMR calculations were carried out by solving the two-channel Lippmann-Schwinger equation in the momentum space, and the interaction between the scattered electron and the target molecule was described by exact static-exchange potential corrected by a density functional theory (DFT) correlation-polarization interaction that models target’s response to the field of incoming electron. The theory is found to quantitatively reproduce the measured spectra for all normal modes, even at the difficult conditions of extreme angles and at low energies, and thus provides full understanding of the excitation mechanism. It is shown that the overlap of individual vibrational bands caused by limited experimental resolution and rotational excitation must be properly taken into account for correct comparison of experiment and theory. By doing so, an apparent discrepancy between published experimental data could be reconciled. A substantial cross section is found for excitation of the non-symmetric HCH twisting mode ν{sub 4} of A{sub 1}{sup ″} symmetry by the 5.5 eV A{sub 2}{sup ′} resonance, surprisingly because the currently accepted selection rules predict this process to be forbidden. The DMR theory shows that the excitation is caused by an incoming electron in an f-wave of A{sub 2}{sup ′} symmetry which causes excitation of the non-symmetric HCH twisting mode ν{sub 4} of the A{sub 1}{sup ″} symmetry and departs in p- and f-waves of A{sub 2}{sup ″} symmetry.

  1. Electron-Impact Excitation Cross Sections for Modeling Non-Equilibrium Gas

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Liu, Yen; Panesi, Marco; Munafo, Alessandro; Wray, Alan; Carbon, Duane F.

    2015-01-01

    In order to provide a database for modeling hypersonic entry in a partially ionized gas under non-equilibrium, the electron-impact excitation cross sections of atoms have been calculated using perturbation theory. The energy levels covered in the calculation are retrieved from the level list in the HyperRad code. The downstream flow-field is determined by solving a set of continuity equations for each component. The individual structure of each energy level is included. These equations are then complemented by the Euler system of equations. Finally, the radiation field is modeled by solving the radiative transfer equation.

  2. Comment on ``Oxygen ionization rates at Mars and Venus: Relative contributions of impact ionization and charge exchange'' by M. H. Zhang, J. G. Luhmann, A. F. Nagy, J. R. Spreiter, and S. S. Stahara

    NASA Astrophysics Data System (ADS)

    Krymskii, A. M.; Breus, T. K.

    The accuracy of estimates of electron impact ionization which are based on the gasdynamic model of the solar wind interaction with Venus is discussed. Employing the hybrid simulations and in situ data on electron temperature or electron fluxes the electron impact ionization is reevaluated. The electron impact ionization rate estimated in this paper is typically 4-8 times less than the value derived from the gasdynamic model Zhang et al. [1993]. During solar maximum the photoionization rate is typically greater than the electron impact ionization rate.

  3. Electron-impact rotational excitation of H3+: relevance for thermalization and dissociation dynamics

    NASA Astrophysics Data System (ADS)

    Faure, Alexandre; Wiesenfeld, Laurent; Valiron, Pierre; et al.

    2006-11-01

    The triple-deck equations for the flow over a hump, a corner and a wedged trailing edge are solved numerically using a novel method based on spectral collocation. It is found that for the flow over a corner, separation begins at a scaled angle g of 2.09, and for the wedged trailing edge for a wedge angle of 2.56. Here g is defined in terms of the small physical angle } by g = Re1/4u-1/2}, u = 0.3320, and Re is the Reynolds number. The absolute instability of the nonlinear mean flows computed is investigated. It is found that the flow over a hump is inviscidly absolutely unstable with the maximum absolute unstable growth rate occurring near the maximum height of the hump, and increasing with hump size. The wake region behind the wedged trailing edge is also found to be absolutely unstable beyond a critical wedge angle, and the extent of the region of absolute instability increases with increasing wedge angle and separation. Keywords: BOUNDARY LAYER SEPARATION STABILITY TRIPLE DECK Full Text Access Full Text Available The full text of this article is available. You may view the article as (a): PDF Although it may be a lengthier download, this is the most authoritative online format. Open: Entire document One page at a time

  4. Solar cycle dependence of the helium focusing cone from SOHO/UVCS observations. Electron impact rates and associated pickup ions

    NASA Astrophysics Data System (ADS)

    Lallement, R.; Raymond, J. C.; Bertaux, J.-L.; Quémerais, E.; Ko, Y.-K.; Uzzo, M.; McMullin, D.; Rucinski, D.

    2004-11-01

    The Ultraviolet Coronograph on board SOHO (UVCS) has observed the 58.4 nm glow of the interplanetary He focusing cone at regular intervals since 1996. The intensity decrease with time already observed during the first two years (Michels et al. \\cite{michels}) has dramatically amplified during the solar activity increase. Intensities seem to reach a plateau in 2001. Using a model of the cone emission which takes into account both photoionization and electron impact ionization of neutral helium we show that the photoionization increase alone cannot explain the observed intensity drop. Data can be fitted if at minimum activity the electron impact ionization rate is the solar cycle average rate predicted by Rucinski & Fahr (\\cite{1989A&A...224..290R}), and if this rate is increased by a factor of about 3.5 between 1996 and 2001. Assuming the Rucinski and Fahr radial dependence, such high electron impact rates create averaged He+ pickup ion (PUI) fluxes which may reach 50% of the fluxes of ions born after photoionization, or 35% of PUI total fluxes, as far as 1 AU from the Sun. In slow and dense solar wind enhancements, in particular in the presence of strong suprathermal tails, PUIs from electron impact could be the dominant species. This could explain a fraction of the observed correlation between He+ and H+ pickups and anticorrelation of He+ fluxes with solar wind velocity.

  5. Ion/Anion Pair Production from Electron Impact

    NASA Astrophysics Data System (ADS)

    Sartor, J.; Keiling, M.; Fogle, M.; Gay, T. J.; Landers, A. L.

    2013-05-01

    One of the least studied dissociation pathways of a neutral molecule is the decay to an ion/anion pair, yet these reactions can provide new insight into fundamental molecular dynamics. We initiate these reactions with the pulsed field from a fast electron, where in principle all ion/anion pair-production modes are accessible and not limited by photo-absorption selection rules. We accomplish this by intersecting a bunched electron beam with a jet of gas over a wide range of energies, and use a fast-switched electric field to guide the ion products towards two position sensitive detectors. Using the positions and flight times of the ions, we completely determine the final state momenta. This not only allows for the discrimination of this channel from dominant contaminant reactions (particularly the electron producing ionization channels), but also yields the kinetic energy release and product angular distribution. Preliminary results for the reaction e- +O2 ==>e- +O+ +O- will be presented along with additional measurements currently underway, including the fundamental case of hydrogen. Supported by the Auburn University Undergraduate Research Fellowship Program and the US Department of Energy: Office of Basic Energy Sciences, Division of Chemical Sciences.

  6. Analysis of Volatile and Oxidation Sensitive Compounds Using a Cold Inlet System and Electron Impact Mass Spectrometry

    PubMed Central

    Sproß, Jens

    2014-01-01

    This video presents a protocol for the mass spectrometrical analysis of volatile and oxidation sensitive compounds using electron impact ionization. The analysis of volatile and oxidation sensitive compounds by mass spectrometry is not easily achieved, as all state-of-the-art mass spectrometric methods require at least one sample preparation step, e.g., dissolution and dilution of the analyte (electrospray ionization), co-crystallization of the analyte with a matrix compound (matrix-assisted laser desorption/ionization), or transfer of the prepared samples into the ionization source of the mass spectrometer, to be conducted under atmospheric conditions. Here, the use of a sample inlet system is described which enables the analysis of volatile metal organyls, silanes, and phosphanes using a sector field mass spectrometer equipped with an electron impact ionization source. All sample preparation steps and the sample introduction into the ion source of the mass spectrometer take place either under air-free conditions or under vacuum, enabling the analysis of compounds highly susceptible to oxidation. The presented technique is especially of interest for inorganic chemists, working with metal organyls, silanes, or phosphanes, which have to be handled using inert conditions, such as the Schlenk technique. The principle of operation is presented in this video. PMID:25225789

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

    PubMed

    Neves, R F C; Jones, D B; Lopes, M C A; Blanco, F; García, G; Ratnavelu, K; Brunger, M J

    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. PMID:26001459

  8. In-depth sphingomyelin characterization using electron impact excitation of ions from organics and mass spectrometry.

    PubMed

    Baba, Takashi; Campbell, J Larry; Le Blanc, J C Yves; Baker, Paul R S

    2016-05-01

    Electron impact excitation of ions from organics (EIEIO), also referred to as electron-induced dissociation, was applied to singly charged SM molecular species in the gas phase. Using ESI and a quadrupole TOF mass spectrometer equipped with an electron-ion reaction device, we found that SMs fragmented sufficiently to identify their lipid class, acyl group structure, and the location of double bond(s). Using this technique, nearly 200 SM molecular species were found in four natural lipid extracts: bovine milk, porcine brain, chicken egg yolk, and bovine heart. In addition to the most common backbone, d18:1, sphingosines with a range of carbon chain lengths, sphingadienes, and some sphinganine backbones were also detected. Modifications in natural SMs were also identified, including addition of iodine/methanol across a carbon-carbon double bond. This unparalleled new approach to SM analysis using EIEIO-MS shows promise as a unique and powerful tool for structural characterization. PMID:27005317

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

    SciTech Connect

    Neves, R. F. C.; Jones, D. B.; Lopes, M. C. A.; Blanco, F.; García, G.; Ratnavelu, K.; Brunger, M. J.

    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.

  10. High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of cobalt carbide (CoC) and its cation (CoC+)

    NASA Astrophysics Data System (ADS)

    Lau, Kai-Chung; Pan, Yi; Lam, Chow-Shing; Huang, Huang; Chang, Yih-Chung; Luo, Zhihong; Shi, Xiaoyu; Ng, C. Y.

    2013-03-01

    The ionization energy (IE) of CoC and the 0 K bond dissociation energies (D0) and the heats of formation at 0 K (ΔH°f0) and 298 K (ΔH°f298) for CoC and CoC+ are predicted by the wavefunction based coupled-cluster theory with single, double, triple and quadruple excitations (CCSDTQ) and complete basis set (CBS) approach. The CCSDTQ/CBS calculations presented here involve the approximation to the CBS limit at the coupled cluster level up to full quadruple excitations along with the zero-point vibrational energy, high-order correlation, core-valence (CV) electronic, spin-orbit coupling, and scalar relativistic effect corrections. The present calculations provide the correct symmetry, 1Σ+, for the ground state of CoC+. The CCSDTQ/CBS IE(CoC) = 7.740 eV is found in good agreement with the experimental IE value of 7.73467 ± 0.00007 eV, determined in a two-color laser photoion and pulsed field ionization-photoelectron study. This work together with the previous experimental and theoretical investigations support the conclusion that the CCSDTQ/CBS method is capable of providing reliable IE predictions for 3d-transition metal carbides, such as FeC, CoC, and NiC. Among the single-reference based coupled-cluster methods and multi-reference configuration interaction (MRCI) approach, the CCSDTQ and MRCI methods give the best predictions to the harmonic frequencies ωe (ωe+) = 956 (992) and 976 (1004) cm-1 and the bond lengths re (re+) = 1.560 (1.528) and 1.550 (1.522) Å, respectively, for CoC (CoC+) in comparison with the experimental values. The CCSDTQ/CBS calculations give the prediction of D0(Co+-C) - D0(Co-C) = 0.175 eV, which is also consistent with the experimental determination of 0.14630 ± 0.00014 eV. The theoretical results show that the CV and valence-valence electronic correlations beyond CCSD(T) wavefunction and the relativistic effect make significant contributions to the calculated thermochemical properties of CoC/CoC+. For the experimental D0 and ΔHof0

  11. High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of cobalt carbide (CoC) and its cation (CoC+).

    PubMed

    Lau, Kai-Chung; Pan, Yi; Lam, Chow-Shing; Huang, Huang; Chang, Yih-Chung; Luo, Zhihong; Shi, Xiaoyu; Ng, C Y

    2013-03-01

    The ionization energy (IE) of CoC and the 0 K bond dissociation energies (D0) and the heats of formation at 0 K (ΔH°f0) and 298 K (ΔH°f298) for CoC and CoC(+) are predicted by the wavefunction based coupled-cluster theory with single, double, triple and quadruple excitations (CCSDTQ) and complete basis set (CBS) approach. The CCSDTQ∕CBS calculations presented here involve the approximation to the CBS limit at the coupled cluster level up to full quadruple excitations along with the zero-point vibrational energy, high-order correlation, core-valence (CV) electronic, spin-orbit coupling, and scalar relativistic effect corrections. The present calculations provide the correct symmetry, (1)Σ(+), for the ground state of CoC(+). The CCSDTQ∕CBS IE(CoC) = 7.740 eV is found in good agreement with the experimental IE value of 7.73467 ± 0.00007 eV, determined in a two-color laser photoion and pulsed field ionization-photoelectron study. This work together with the previous experimental and theoretical investigations support the conclusion that the CCSDTQ∕CBS method is capable of providing reliable IE predictions for 3d-transition metal carbides, such as FeC, CoC, and NiC. Among the single-reference based coupled-cluster methods and multi-reference configuration interaction (MRCI) approach, the CCSDTQ and MRCI methods give the best predictions to the harmonic frequencies ωe (ωe (+)) = 956 (992) and 976 (1004) cm(-1) and the bond lengths re (re (+)) = 1.560 (1.528) and 1.550 (1.522) Å, respectively, for CoC (CoC(+)) in comparison with the experimental values. The CCSDTQ∕CBS calculations give the prediction of D0(Co(+)-C) - D0(Co-C) = 0.175 eV, which is also consistent with the experimental determination of 0.14630 ± 0.00014 eV. The theoretical results show that the CV and valence-valence electronic correlations beyond CCSD(T) wavefunction and the relativistic effect make significant contributions to the calculated thermochemical properties of Co

  12. Dissociative recombination in planetary ionospheres

    NASA Technical Reports Server (NTRS)

    Fox, J. L.

    1993-01-01

    Ionization in planetary atmospheres can be produced by solar photoionization, photoelectron impact ionization, and, in auroral regions, by impact of precipitating particles. This ionization is lost mainly in dissociative recombination (DR) of molecular ions. Although atomic ions cannot undergo DR, they can be transformed locally through ion-molecule reactions into molecular ions, or they may be transported vertically or horizontally to regions of the atmosphere where such transformations are possible. Because DR reactions tend to be very exothermic, they can be an important source of kinetically or internally excited fragments. In interplanetary thermospheres, the neutral densities decrease exponentially with altitude. Below the homopause (or turbopause), the atmosphere is assumed to be throughly mixed by convection and/or turbulence. Above the homopause, diffusion is the major transport mechanism, and each species is distributed according to its mass, with the logarithmic derivative of the density with repect to altitude given approximately by -1/H, where H = kT/mg is the scale height. In this expression, T is the neutral temperature, g is the local acceleratiion of gravity, and m is the mass of the species. Thus lighter species become relatively more abundant, and heavier species less abundant, as the altitude increases. This variation of the neutral composition can lead to changes in the ion composition; furthermore, as the neutral densities decrease, dissociative recombination becomes more important relative to ion-neutral reactions as a loss mechanism for molecular ions.

  13. Electron-driven excitations and dissociation of molecules

    SciTech Connect

    Miller, Greg; Orel, Ann E.

    2015-02-13

    This program studied how energy is interchanged in electron and photon collisions with molecules leading to ex-citation and dissociation. Modern ab initio techniques, both for the photoionization and electron scattering, and the subsequent nuclear dynamics studies, are used to accurately treat these problems. This work addresses vibrational ex-citation and dissociative attachment following electron impact, and the dynamics following inner shell photoionzation. These problems are ones for which a full multi-dimensional treatment of the nuclear dynamics is essential and where non-adiabatic effects are expected to be important.

  14. Fluid hydrogen at high density - Pressure ionization

    NASA Technical Reports Server (NTRS)

    Saumon, Didier; Chabrier, Gilles

    1992-01-01

    The Helmholtz-free-energy model for nonideal mixtures of hydrogen atoms and molecules by Saumon and Chabrier (1991) is extended to describe dissociation and ionization in similar mixtures in chemical equilibrium. A free-energy model is given that describes partial ionization in the pressure and temperature ionization region. The plasma-phase transition predicted by the model is described for hydrogen mixtures including such components as H2, H, H(+), and e(-). The plasma-phase transition has a critical point at Tc = 15,300 K and Pc = 0.614 Mbar, and thermodynamic instability is noted in the pressure-ionization regime. The pressure dissociation and ionization of fluid hydrogen are described well with the model yielding information on the nature of the plasma-phase transition. The model is shown to be valuable for studying dissociation and ionization in astrophysical objects and in high-pressure studies where pressure and temperature effects are significant.

  15. Dissociative excitation study of iron pentacarbonyl molecule

    NASA Astrophysics Data System (ADS)

    Ribar, Anita; Danko, Marián; Országh, Juraj; Ferreira da Silva, Filipe; Utke, Ivo; Matejčík, Štefan

    2015-04-01

    The processes of dissociative excitation (DE) and dissociative ionisation with excitation (DIE) of iron pentacarbonyl, Fe(CO)5, have been studied using a crossed electron-molecule beam experimental apparatus (Electron Induced Fluorescence Apparatus, EIFA). Using EIFA we were able to record the emission spectrum of the molecule in the UV-VIS range, as well as the photon efficiency curves initiated by electron impact. The emission spectrum of Fe(CO)5 initiated by impact of 50 eV electrons was recorded in the spectral range between 200 nm and 470 nm. It shows a high density of emission lines and bands (mainly iron lines and carbonyl bands). Additionally, we have measured photon efficiency curves (PECs) as a function of the electron impact energy for several lines and bands. On the basis of the PECs we have discussed the reaction mechanism and the energetics of the reactions associated with the DE and DIE processes. Contribution to the Topical Issue "Elementary Processes with Atoms and Molecules in Isolated and Aggregated States", edited by Friedrich Aumayr, Bratislav Marinkovic, Štefan Matejčík, John Tanis and Kurt H. Becker.

  16. Dissociated Vertical Deviation

    MedlinePlus

    ... Eye Terms Conditions Frequently Asked Questions Español Condiciones Chinese Conditions Dissociated Vertical Deviation En Español Read in Chinese What is Dissociated Vertical Deviation (DVD)? DVD is ...

  17. High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of nickel carbide (NiC) and its cation (NiC+).

    PubMed

    Lau, Kai-Chung; Chang, Yih Chung; Shi, Xiaoyu; Ng, C Y

    2010-09-21

    The ionization energy (IE) of NiC and the 0 K bond dissociation energies (D(0)) and heats of formation at 0 K (ΔH(o)(f0)) and 298 K (ΔH(o)(f298)) for NiC and NiC(+) are predicted by the wavefunction based CCSDTQ(Full)/CBS approach and the multireference configuration interaction (MRCI) method with Davidson correction (MRCI+Q). The CCSDTQ(Full)/CBS calculations presented here involve the approximation to the complete basis set (CBS) limit at the coupled cluster level up to full quadruple excitations along with the zero-point vibrational energy (ZPVE), high-order correlation, core-valence electronic (CV), spin-orbit coupling (SO), and scalar relativistic effect (SR) corrections. The present calculations provide the correct symmetry predictions for the ground states of NiC and NiC(+) to be (1)∑(+) and (2)∑(+), respectively. The CCSDTQ(Full)/CBS IE(NiC)=8.356 eV is found to compare favorably with the experimental IE value of 8.372 05±0.000 06 eV. The predicted IE(NiC) value at the MRCI+Q/cc-pwCV5Z level, including the ZPVE, SO, and SR effects is 8.00 eV, which is 0.37 eV lower than the experimental value. This work together with the previous experimental and theoretical investigations supports the conclusion that the CCSDTQ(Full)/CBS method is capable of providing reliable IE predictions for 3d-transition metal carbides, such as FeC and NiC. Furthermore, the CCSDTQ(Full)/CBS calculations give the prediction of D(0)(Ni-C)-D(0)(Ni(+)-C)=0.688 eV, which is also consistent with the experimental determination of 0.732 21±0.000 06 eV, whereas the MRCI+Q calculations (with relativistic and CV effects) predict a significantly lower value of 0.39 eV for D(0)(Ni-C)-D(0)(Ni(+)-C). The analysis of the correction terms shows that the CV and valence-valence electronic correlations beyond CCSD(T) wavefunction and the relativistic effect make significant contributions to the calculated thermochemical properties of NiC/NiC(+). For the experimental D(0) and ΔH(o)(f0) values of

  18. Electron impact cross section measurements related to 'nuclear pumping'

    NASA Technical Reports Server (NTRS)

    Trajmar, S.

    1979-01-01

    In direct nuclear pumped lasers the high energy fission fragments generate a large number of secondary electrons and these electrons are mainly responsible for achieving the population inversion in the lasing media. Laboratory measurements concerned with these electron impact processes are summarized and new results are presented on rare gases, N2, CO, CF3I and UF6.

  19. Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein

    DOE PAGESBeta

    Rankovic, Milos Lj.; Giuliani, Alexandre; Milosavljevic, Aleksandar R.

    2016-02-11

    In this study, we have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS2) and allows performing action spectroscopy. Electron impact MS2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1s excitation. Both MS2 and single ionization energy dependencemore » spectra are compared with literature data obtained using the soft X-ray activation conditions.« less

  20. Electron Impact Excitation of C60 Adducts: Flourescence From C60OH and C60H Species

    NASA Technical Reports Server (NTRS)

    Trajmar, S.; Kanik, I.

    1996-01-01

    An investigation concerning possible visible and UV photon emissions by gas phase C(sub 60) ( and C(sub 70)) samples under electron impact excitation was caried out in the 180-750 nm spectral region. Radiation resembling OH (A (sup 2)pi {leads to}X (sup 2){summation}) emission bands and H Balmer series was observed. Based on our investigations, it is concluded that none of the observed emission was associated with the fullerene molecule itself but with the C(sub 60)OH and C(sub 60)H adducts (which are present in the fullerene samples). We also conclude that in these adducts, simultaneous ionization and excitation take place under electron impact and the excited ionic species (C(sub 60)+OH* and C(sub 60)+H*) decay by radiation which was observed in our experiments. These surprising results reveal an interesting new character of buckyball adducts.

  1. Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein

    NASA Astrophysics Data System (ADS)

    Ranković, Miloš Lj.; Giuliani, Alexandre; Milosavljević, Aleksandar R.

    2016-02-01

    We have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS2) and allows performing action spectroscopy. Electron impact MS2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1 s excitation. Both MS2 and single ionization energy dependence spectra are compared with literature data obtained using the soft X-ray activation conditions.

  2. Electron-impact excitation of neon: a pseudo-state convergence study

    NASA Astrophysics Data System (ADS)

    Ballance, C. P.; Griffin, D. C.

    2004-07-01

    A number of convergent close-coupling and R-matrix with pseudo-state (RMPS) calculations for H-like, He-like, Li-like and Be-like ions have demonstrated that coupling to the target continuum can have large effects on the electron-impact excitation cross sections of neutral and low-charge species. However, no one has yet attempted such advanced calculations on a system as complex as neutral neon. We report on a series of RMPS calculations of electron-impact excitation of Ne using recently developed parallel Breit-Pauli R-matrix programs. Our largest calculation included 235 spectroscopic and pseudo-state levels in the close-coupling expansion of the target. Although the results clearly reveal the importance of coupling to the target continuum in this atom, the pseudo-state expansion is not yet sufficiently complete to provide reliable cross sections for energies above the ionization limit. However, this is the largest intermediate-coupling calculation that can be performed with present computer resources. Thus, we have also carried out a series of RMPS calculations in LS coupling with different pseudo-state expansions. Comparisons of these results have allowed us to determine the approximate size of the pseudo-state expansion required to achieve convergence in future intermediate-coupling calculations for neon.

  3. Multiply differential cross section for the total (e, 3e) K-shell vacancy creation of lithium by electron impact

    NASA Astrophysics Data System (ADS)

    Najjari, B.; Lahmidi, N.; Dorn, A.; Joulakian, B.

    2007-01-01

    Hollow Li2+(2s) production in a collision between a fast electron and a neutral lithium target is studied theoretically by a procedure which determines the fully-differential cross section of the corresponding (e, 3e) process. The calculated cross sections are obtained within the framework of the first Born approximation. The two slow emitted electrons in the continuum are described by the fully correlated three Coulomb interactions (3C). The results are compared to those of the double ionization of lithium resulting in a residual Li2+(1s). The comparison between these two channels is essential to get precious indication of the different mechanisms in double ionization of a three-electron target and to observe directly electronic correlation, which is the main cause of the double ionization by fast electron impact.

  4. Dissociation of nitrogen in a pulse-periodic dielectric barrier discharge at atmospheric pressure

    SciTech Connect

    Popov, N. A.

    2013-05-15

    Nitrogen molecule dissociation in a pulse-periodic atmospheric-pressure dielectric barrier discharge is numerically analyzed. It is shown that the quenching rate of predissociation states at atmospheric pressure is relatively low and the production of nitrogen atoms in this case can be adequately described using the cross section for electron-impact dissociation of N{sub 2} molecules taken from the paper by P.C. Cosby [J. Chem. Phys. 98, 9544 (1993)].

  5. Dissociative excitation as the source of neutral atoms in hydrogen discharges

    SciTech Connect

    McNeill, D.H.

    1980-01-01

    Electron impact dissociative excitation of H/sub 2/ molecules is identified as the origin of the narrow width and structure of Balmer lines observed in various low density hydrogen discharges. On the basis of this data and estimates of the rates of competing processes in plasmas, dissociative excitation, together with other molecular reactions, is proposed as the source of neutral atoms and protons in these discharges.

  6. Brightness measurement of an electron impact gas ion source for proton beam writing applications

    NASA Astrophysics Data System (ADS)

    Liu, N.; Xu, X.; Pang, R.; Santhana Raman, P.; Khursheed, A.; van Kan, J. A.

    2016-02-01

    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.

  7. Brightness measurement of an electron impact gas ion source for proton beam writing applications.

    PubMed

    Liu, N; Xu, X; Pang, R; Raman, P Santhana; Khursheed, A; van Kan, J A

    2016-02-01

    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. PMID:26931964

  8. Electron impact spectroscopy. [for atom and molecule quantum state investigation

    NASA Technical Reports Server (NTRS)

    Trajmar, S.

    1980-01-01

    The concepts of electron impact spectroscopy are discussed, comparing the electron spectroscopy techniques with those of the optical spectroscopy. The main advantage of the electron spectroscopy is to be found in the elimination of optical selection rules in excitation processes and the ability to scan the spectrum from the infrared to the X-ray region. The range of the method is indicated through a review of several examples, including electron impact excitation of Ba and rotational excitation of H2. The sensitivity of the method is demonstrated by vibrational excitation spectrum of N2. It is shown that the application of the method to the inner-shell excitation allows to obtain information about molecular species which are not commonly available, while spectroscopy of negative ions yields information about their energy and symmetry properties. However, the techniques are still under development and more data are expected to become available in the coming years.

  9. Electron impact excitation of autoionising states of krypton

    NASA Technical Reports Server (NTRS)

    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.

  10. Experimental apparatus for measurements of electron impact excitation

    NASA Technical Reports Server (NTRS)

    Lafyatis, G. P.; Kohl, J. L.; Gardner, L. D.

    1987-01-01

    An ion beam apparatus for the absolute measurement of collision cross sections in singly and multiply charged ions is described. An inclined electron and ion beams arrangement is used. Emitted photons from the decay of collision produced excited states are collected by a mirror and imaged onto a photomultiplier. Absolute measurements of the electron impact excitation of the 2s-2p transition in C(3+) were used to demonstrate the reliability of the apparatus.

  11. Two-step single-ionization mechanisms

    SciTech Connect

    Boeyen, R. W. van; Doering, J. P.; Watanabe, N.; Cooper, J. W.; Coplan, M. A.; Moore, J. H.

    2006-03-15

    In a recent publication [Phys. Rev. Lett. 92, 233202 (2004)] two different electron impact double ionization (e,3e) mechanisms were identified and the way in which two-electron momentum distributions for atoms and molecules could be obtained by triple coincidence (e,3e) measurements was discussed. The apparatus used detected the two ejected electrons both in and out of the scattering plane at an angle of 45 deg. to the momentum transfer direction in triple coincidence with the scattered electron. Ejected electrons detected out of the scattering plane were shown to be a result of two-step double ionization processes. With the same apparatus we have made double coincidence (e,2e) measurements of electron impact single ionization cross sections for ionization of magnesium 3s (valence) and 2p and 2s (inner) shell electrons at incident energies from 400 to 3000 eV in order to obtain more information about two-step ionization. The experimental results were compared with distorted-wave and plane-wave Born approximations carried out to second order. For the experimental conditions, two-step ionization processes involving one ionizing collision and a second elastic collision with the atomic core are the dominant contribution to the measured cross sections. Calculations are in moderate agreement with the data. The angular distributions of the ionized electrons in these two-step ionizations reflect the initial momentum distributions of the target electrons, a result that is analogous with the earlier (e,3e) measurements.

  12. Fluid hydrogen at high density - Pressure dissociation

    NASA Technical Reports Server (NTRS)

    Saumon, Didier; Chabrier, Gilles

    1991-01-01

    A model for the Helmholtz free energy of fluid hydrogen at high density and high temperature is developed. This model aims at describing both pressure and temperature dissociation and ionization and bears directly on equations of state of partially ionized plasmas, as encountered in astrophysical situations and high-pressure experiments. This paper focuses on a mixture of hydrogen atoms and molecules and is devoted to the study of the phenomenon of pressure dissociation at finite temperatures. In the present model, the strong interactions are described with realistic potentials and are computed with a modified Weeks-Chandler-Andersen fluid perturbation theory that reproduces Monte Carlo simulations to better than 3 percent. Theoretical Hugoniot curves derived from the model are in excellent agreement with experimental data.

  13. On the dissociation pathways of nitrobenzene

    NASA Astrophysics Data System (ADS)

    Kosmidis, C.; Ledingham, K. W. D.; Clark, A.; Marshall, A.; Jennings, R.; Sander, J.; Singhal, R. P.

    1994-08-01

    The fragmentation of nitrobenzene has been studied in the wavelength range 225-275 nm using a single dye laser, frequency doubled, in conjunction with a time-of-flight (TOF) mass spectrometer. The parent (C6H5NO2+), nitrosobenzene (C6H5NO+), phenoxy (C6H5O+) and phenyl (C6H5+) ions were all observed in addition to many other lighter daughter fragments. The formation of the nitrobenzene, phenoxy and phenyl ions are all explained invoking pathways where dissociation of the parent molecule from an excited state takes place first, followed by ionization after the absorption of further photons (DI) by the fragmented neutrals. Ionization of the parent molecule to states which are dissociative (ID) can explain the increase in the production of phenyl ions at wavelengths shorter than 230 nm.

  14. Characterization of ice-nucleating bacteria using on-line electron impact ionization aerosol mass spectrometry.

    PubMed

    Wolf, R; Slowik, J G; Schaupp, C; Amato, P; Saathoff, H; Möhler, O; Prévôt, A S H; Baltensperger, U

    2015-04-01

    The mass spectral signatures of airborne bacteria were measured and analyzed in cloud simulation experiments at the AIDA (Aerosol Interaction and Dynamics in the Atmosphere) facility. Suspensions of cultured cells in pure water were sprayed into the aerosol and cloud chambers forming an aerosol which consisted of intact cells, cell fragments and residual particles from the agar medium in which the bacteria were cultured. The aerosol particles were analyzed with a high-resolution time-of-flight aerosol mass spectrometer equipped with a newly developed PM2.5 aerodynamic lens. Positive matrix factorization (PMF) using the multilinear engine (ME-2) source apportionment was applied to deconvolve the bacteria and agar mass spectral signatures. The bacteria mass fraction contributed between 75 and 95% depending on the aerosol generation, with the remaining mass attributed to agar. We present mass spectra of Pseudomonas syringae and Pseudomonas fluorescens bacteria typical for ice-nucleation active bacteria in the atmosphere to facilitate the distinction of airborne bacteria from other constituents in ambient aerosol, e.g. by PMF/ME-2 source apportionment analyses. Nitrogen-containing ions were the most salient feature of the bacteria mass spectra, and a combination of C4 H8 N(+) (m/z 70) and C5 H12 N(+) (m/z 86) may be used as marker ions. PMID:26149110

  15. Benchmark Calculations of Electron-Impact Differential Cross Sections

    SciTech Connect

    Bray, I.; Bostock, C. J.; Fursa, D. V.; Hines, C. W.; Kadyrov, A. S.; Stelbovics, A. T.

    2011-05-11

    The calculation of electron-atom excitation and ionization cross section is considered in both the non-relativistic and relativistic scattering theory. We consider electron collisions with H, He, Cs, and Hg. Differential cross sections for elastic scattering and ionization are presented.

  16. Ionization of xenon by electrons: Partial cross sections for single, double, and triple ionization

    SciTech Connect

    Mathur, D.; Badrinathan, C.

    1987-02-01

    High-sensitivity measurements of relative partial cross sections for single, double, and triple ionization of Xe by electron impact have been carried out in the energy region from threshold to 100 eV using a crossed-beam apparatus incorporating a quadrupole mass spectrometer. The weighted sum of the relative partial cross sections at 50 eV are normalized to the total ionization cross section of Rapp and Englander-Golden to yield absolute cross-section functions. Shapes of the partial cross sections for single and double ionization are difficult to account for within a single-particle picture. Comparison of the Xe/sup +/ data with 4d partial photoionization cross-section measurements indicates the important role played by many-body effects in describing electron-impact ionization of high-Z atoms.

  17. PULSED POSITIVE ION NEGATIVE ION CHEMICAL IONIZATION MASS SPECTROMETRIC APPLICATONS TO ENVIRONMENTAL AND HAZARDOUS WASTE ANALYSIS

    EPA Science Inventory

    The simultaneous acquisition of both positive ion and negative ion data under chemical ionization mass spectrometric conditions can aid in the confirmation of assignments made by electron impact gas chromatography mass spectrometry or electron capture gas chromatography. Pulsed p...

  18. Vibrational and Electronic Energy Transfer and Dissociation of Diatomic Molecules by Electron Collisions

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    At high altitudes and velocities equal to or greater than the geosynchronous return velocity (10 kilometers per second), the shock layer of a hypersonic flight will be in thermochemical nonequilibrium and partially ionized. The amount of ionization is determined by the velocity. For a trans atmospheric flight of 10 kilometers per second and at an altitude of 80 kilometers, a maximum of 1% ionization is expected. At a velocity of 12 - 17 kilometer per second, such as a Mars return mission, up to 30% of the atoms and molecules in the flow field will be ionized. Under those circumstances, electrons play an important role in determining the internal states of atoms and molecules in the flow field and hence the amount of radiative heat load and the distance it takes for the flow field to re-establish equilibrium. Electron collisions provide an effective means of transferring energy even when the electron number density is as low as 1%. Because the mass of an electron is 12,760 times smaller than the reduced mass of N2, its average speed, and hence its average collision frequency, is more than 100 times larger. Even in the slightly ionized regime with only 1% electrons, the frequency of electron-molecule collisions is equal to or larger than that of molecule-molecule collisions, an important consideration in the low density part of the atmosphere. Three electron-molecule collision processes relevant to hypersonic flows will be considered: (1) vibrational excitation/de-excitation of a diatomic molecule by electron impact, (2) electronic excitation/de-excitation, and (3) dissociative recombination in electron-diatomic ion collisions. A review of available data, both theory and experiment, will be given. Particular attention will be paid to tailoring the molecular physics to the condition of hypersonic flows. For example, the high rotational temperatures in a hypersonic flow field means that most experimental data carried out under room temperatures are not applicable. Also

  19. Review of electron impact excitation cross sections for copper atom

    SciTech Connect

    Winter, N.W.; Hazi, A.U.

    1982-02-01

    Excitation of atomic copper by electron impact plays an important role in the copper vapor laser and accurate cross sections are needed for understanding and modeling laser performance. During the past seven years, there have been several attempts to normalize the relative elastic and inelastic cross sections measured by Trajmar and coworkers. However, each of these efforts have yielded different cross sections, and the uncertainty in the correct normalization of the data has been a source of confusion and concern for the kinetic modeling efforts. This difficulty has motivated us to review previous work on the electron impact excitation of copper atom and to perform new calculations of the inelastic cross sections using the impact parameter method. In this memorandum we review the previous attempts to normalize the experimental data and provide a critical assessment of the accuracy of the resulting cross sections. We also present new theoretical cross sections for the electron impact excitation of the /sup 2/S ..-->.. /sup 2/P/sup 0/ and /sup 2/S ..-->.. /sup 2/D transitions in copper. When the experimental cross sections are renormalized to the results of the impact parameter calculations, they are a factor of three smaller than those published in the latest paper of Trajmar et. al. At impact energies above 60 eV the excitation cross sections obtained with the impact parameter method agree well with the results of the very recent, unpublished, close-coupling calculations of Henry. This agreement suggests that the present normalization of the experimental cross sections is probably the most reliable one obtained to date.

  20. The dissociative bond.

    PubMed

    Gordon, Nirit

    2013-01-01

    Dissociation leaves a psychic void and a lingering sense of psychic absence. How do 2 people bond while they are both suffering from dissociation? The author explores the notion of a dissociative bond that occurs in the aftermath of trauma--a bond that holds at its core an understanding and shared detachment from the self. Such a bond is confined to unspoken terms that are established in the relational unconscious. The author proposes understanding the dissociative bond as a transitional space that may not lead to full integration of dissociated knowledge yet offers some healing. This is exemplified by R. Prince's (2009) clinical case study. A relational perspective is adopted, focusing on the intersubjective aspects of a dyadic relationship. In the dissociative bond, recognition of the need to experience mutual dissociation can accommodate a psychic state that yearns for relationship when the psyche cannot fully confront past wounds. Such a bond speaks to the need to reestablish a sense of human relatedness and connection when both parties in the relationship suffer from disconnection. This bond is bound to a silence that becomes both a means of protection against the horror of traumatic memory and a way to convey unspoken gestures toward the other. PMID:23282044

  1. Windowless Far-Ultraviolet Electron Impact Calibration Lamp

    NASA Astrophysics Data System (ADS)

    France, K.; McCandliss, S. R.; Pelton, R.

    2002-12-01

    We present preliminary results from a windowless calibration lamp for determining wavelength solutions and detector flat-fielding at far-ultraviolet wavelengths. This lamp produces free electrons from a filament, accelerating them toward a tungsten target by an applied voltage ( 200 - 2000 V). An emission line spectrum is produced by electrons impacting the residual gas molecules present and continuous emission is produced by bremsstrahlung as the electrons collide with the target. The emission line spectrum can be modified to provide a rich wavelength coverage by introducing different species, and spectra of H2, N2, O2, CO2, HD, and Ar have been measured at modest spectral resolution (1 Å) across the far-UV bandpass (900 - 1400 Å). The long wavelength tail of the x-ray bremsstrahlung continuum falling in this bandpass can be used to make detector flat-field measurements. The lamp is robust and compact, housed in a mini-conflat cube and operates at the ambient vacuum compatible with microchannel plate operation. It is scheduled to be tested on an upcoming sounding rocket flight. We present initial results of both electron impact and bremsstrahlung spectra and adaptability to space-based instrumentation. This work is supported by NASA grant NAG5-5315 to The Johns Hopkins University.

  2. Electron-Impact-Induced Emission Cross Sections of Atomic Oxygen

    NASA Astrophysics Data System (ADS)

    Noren, C.; Kanik, I.; James, G. K.; Ajello, J. M.; Khakoo, M. A.

    1998-05-01

    One cannot overstate the importance of ultraviolet (UV) lines of neutral atomic oxygen. For example, the atomic oxygen resonance transition at 130.4 nm is a prominent emission feature in the vacuum ultraviolet (VUV) spectrum of the Earth's aurora and dayglow as well as the atmospheres of Venus and Mars. In this poster, we present our measurements of the electron-impact emission cross sections of the 130.4 nm atomic oxygen feature from threshold to 100 eV impact energy. A high-density atomic oxygen beam, created by a microwave discharge source, was intersected at a right angle by a magnetically focused electron beam. A 0.2m UV spectrometer system was used in the present measurements. It consists of an electron-impact collision chamber in tandem with an UV spectrometer equipped with a CsI coated channel electron multiplier detector. Emitted photons corresponding to radiative decay of collisionally excited state of the 130.4 nm atomic oxygen feature were detected.

  3. Angular distribution, kinetic energy distributions, and excitation functions of fast metastable oxygen fragments following electron impact of CO2

    NASA Technical Reports Server (NTRS)

    Misakian, M.; Mumma, M. J.; Faris, J. F.

    1975-01-01

    Dissociative excitation of CO2 by electron impact was studied using the methods of translational spectroscopy and angular distribution analysis. Earlier time of flight studies revealed two overlapping spectra, the slower of which was attributed to metastable CO(a3 pi) fragments. The fast peak is the focus of this study. Threshold energy, angular distribution, and improve time of flight measurements indicate that the fast peak actually consists of five overlapping features. The slowest of the five features is found to consist of metastable 0(5S) produced by predissociation of a sigma u + state of CO2 into 0(5S) + CO(a3 pi). Oxygen Rydberg fragments originating directly from a different sigma u + state are believed to make up the next fastest feature. Mechanisms for producing the three remaining features are discussed.

  4. Electron-impact excitation of the Cameron system (a(3)pi yields x(1) Sigma) transition of CO

    NASA Technical Reports Server (NTRS)

    Erdman, P. W.; Zipf, E. C.

    1983-01-01

    The results of experimental observations of the Cameron bands of CO produced by electron impacts with CO and CO2 are presented, noting that the bands have been detected in the atmospheres of both Mars and Venus. The study was initiated to account for Conway's (1981) data that the Martian airglow displayed cross-sectional dissociative excitation of the Cameron bands seven time larger than laboratory measurements by Ajello (1971). Spectrometer measurements were obtained of processes occurring in a chamber filled with CO or CO2 gas being bombarded by an electron beam. A value three times higher than the previous lab oratory estimate was obtained. Reasons for the discrepancy are discussed, including a present factor of two error in laboratory estimates.

  5. High Throughput pharmacokinetic modeling using computationally predicted parameter values: dissociation constants (TDS)

    EPA Science Inventory

    Estimates of the ionization association and dissociation constant (pKa) are vital to modeling the pharmacokinetic behavior of chemicals in vivo. Methodologies for the prediction of compound sequestration in specific tissues using partition coefficients require a parameter that ch...

  6. Electron-impact mass spectra of carbomethoxyl derivatives of cyclopropylthiophenes

    SciTech Connect

    Kadentsev, V.I.; Kolotyrkina, N.G.; Chizhov, O.S.; Shostakovskii, V.M.; Vasil'vitskii, A.A.; Zlatkina, V.L.

    1987-01-10

    In the mass spectra of carbomethoxyl derivatives of cyclopropylthiophene, intense ion peaks are observed, corresponding to successive elimination of MeO and COOMe radicals and the neutral fragments MeOH, HCOOMe, and CO from M/sup +./, so that the number of carbomethoxyl substituents in CPR can be determined. Mono- and gem-dicarbomethoxyl derivatives of cyclopropylthiophenes are characterized by rearrangements of M/sup +./ with migration of the MeO groups to the carbon atom adjacent to the thiophene ring. The presence of a methyl substituent at this carbon atom hinders this rearrangement. For the monocarbomethoxyl derivatives of cyclopropylthiophenes under electron impact, a splitting off of the methyl substituent of the ester groups is observed.

  7. Electron impact excitation of argon in the extreme vacuum ultraviolet

    NASA Technical Reports Server (NTRS)

    Mentall, J. E.; Morgan, H. D.

    1976-01-01

    Polarization-free excitation cross sections in the extreme vacuum ultraviolet have been measured for electron impact on Ar. Observed spectral features were those lines of Ar I and Ar II which lie between 700 and 1100 A. Excitation functions were measured for the Ar I resonance line at 1048 A and the Ar II resonance line at 920 A. Peak cross sections for these two lines were found to be (39.4 plus or minus 7.9) x 10 to the -18th and (6.9 plus or minus 1.4) x 10 to the -18th, respectively. At low energies, excitation of the Ar II resonance line is dominated by an electron exchange transition.

  8. Excitation of the OI (3s 5S0-3p 5P; lambda 7774 A) multiplet by electron impact on O2

    NASA Technical Reports Server (NTRS)

    Erdman, P. W.; Zipf, E. C.

    1987-01-01

    Electron impact on O2 has been employed to ascertain the absolute cross-section value and emission linewidths of the OI (3s 5S0-3p 5P; 7774 A) multiplet. The emission linewidths are highly Doppler-broadened in dissociative excitation, and display two distinct kinetic energy distributions: which indicate that both purely repulsive and discrete, bound, excited molecular states, which then predissociate, are involved in the dissociation process that leads to the excitation of OI 7774 A. The magnitude of the measured cross-section and the fragment kinetic energy distribution both indicate that the previous time-of-flight studies of the metastable OI (5S0) state require reinterpretation.

  9. Dissociation of diatomic gases

    NASA Technical Reports Server (NTRS)

    Hansen, C. F.

    1991-01-01

    The Landau-Zener theory of reactive cross sections has been applied to diatomic molecules dissociating from a ladder of rotational and vibrational states. Although the preexponential factor of the Arrhenius rate expression is shown to be a complex function of the dimensionless activation energy, the average over all states in the ladder is well represented by a single factor that varies about as T exp (-n), where the coefficient n is the order of unity. This relation agrees very well with experimental data for dissociation of O2 and N2, for example. The results validate previous empirical assignment of a single preexponential factor in the Arrhenius expression and justify the extrapolation of the expression well beyond the range of data. The theory is then used to calculate the effect of vibrational nonequilibrium on dissociation rate. For Morse oscillators the results are about the same as for harmonic oscillators, and the dissociation from a ladder of equilibrium rotational and nonequilibrium vibrational states is close to an analytic approximation provided by Hammerling, Kivel, and Teare for harmonic oscillators all dissociating from the ground rotational state.

  10. Calcium - ionized

    MedlinePlus

    ... at both ionized calcium and calcium attached to proteins. You may need to have a separate ionized calcium test if you have factors that increase or decrease total calcium levels. These may include abnormal blood levels ...

  11. Electron impact excitation of resonance transitions in atomic potassium

    SciTech Connect

    Tayal, S.S.; Msezane, A.Z.

    1993-05-01

    Cross sections for electron impact excitation of the 4 s{sup 2}S - 4p {sup 2}P{sup o} and 4s {sup 2}S - 5p {sup 2}P{sup o} transitions in atomic potassium are calculated in the low-energy region from 1.5 to 30 eV using the R-matrix method. We included eight target states (4s {sup 2}S, 4p {sup 2}P{sup o}, 5s {sup 2}S, 3d {sup 2}D, 5p {sup 2}P{sup o}, 4d {sup 2}D, 6S {sup 2}S, and 4f {sup 2}F{sup o}) in the close-coupling expansion. These states are represented by extensive configuration- interaction wavefunctions constructed from the orthogonal one-electron orbitals: 1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d, 4f, 5s, 5p, and 6s. The calculated results are compared with the available experiments and other calculations. The present calculation shows a resonance structure in the cross section for the excitation of the resonance 4s {sup 2}S - 4p {sup 2}P{sup o} transition around 2.5 eV.

  12. Inner-shell excitation of acetylene by electron impact

    SciTech Connect

    Michelin, S.E.; Pessoa, O.; Oliveira, H.L.; Veiteinheimer, E.; Santos, A.M.S.; Fujimoto, M.M.; Iga, I.; Lee, M.-T.

    2005-08-15

    The distorted-wave approximation (DWA) is applied to study K-shell excitation in C{sub 2}H{sub 2} by electron impact. More specifically, calculated differential and integral cross sections for the X {sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub g}(1s{sigma}{sub g}{yields}1p{pi}{sub g}) and X {sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub u}(1s{sigma}{sub u}{yields}1p{pi}{sub g}) transitions in this target in the 300-800 eV incident energy range are reported. The triplet-to-singlet ratios of respective integral cross sections, namely, RI(3:1), calculated by dividing the integral cross sections for transitions leading to the triplet core-excited states by those leading to the corresponding singlet states, are also reported as a function of incident energies. In general, our calculated sums of the generalized oscillator strength for transitions leading to the {sup 1}{pi}{sub g} and {sup 1}{pi}{sub u} excited states are in good agreement with the available experimental data. On the other hand, the present calculated integral cross sections and the corresponding data for its isoelectronic species CO are significantly different. Possible physical origins for this difference are discussed.

  13. Electron impact induced light emission from zinc atoms

    NASA Astrophysics Data System (ADS)

    Cvejanovic, Danica

    2009-10-01

    Experimental studies of electron impact excitation of zinc atom are rare, primarily due to experimental difficulties. However, zinc is an interesting target because of possible applications in light sources. Also, due to its position in periodic table, zinc is an interesting case for the fundamental understanding of momentum couplings and the role of electron correlations in complex metal atoms. Recent experimental investigations have indicated the existence of highly correlated scattering mechanisms via formation of negative ion resonances and Post Collision Interaction (PCI) in the decay of autoionizing states. These can significantly modify energy dependence of the emission cross sections at low impact energies and the studies of photon emission offer a sensitive way to investigate electron correlations. Specifically, in the lowest autoionizing region of zinc, i.e. between 10 and 15 eV, both the cross sections and polarization of emitted light are affected by the formation of short lived negative ions and PCI effects. These are associated with excitation of one of the sub-valence 3d electrons and complex correlations between inner 3d and outer excited electrons in the target and also with the slow electron released into continuum, need to be included in modeling. Also the scattering of the spin polarized electrons has shown significant spin effects when excitation proceeds via negative ion resonances. Emission cross sections and comparison with theory would be discussed at the conference.

  14. Dissociation of multicharged CO molecular ions produced in collisions with 97-MeV Ar14+: Dissociation fractions and branching ratios

    NASA Astrophysics Data System (ADS)

    Wohrer, K.; Sampoll, G.; Watson, R. L.; Chabot, M.; Heber, O.; Horvat, V.

    1992-10-01

    Data on the production and dissociation of COQ+ molecular ions (where Q=1 through 7) obtained by ion-ion coincidence time-of-flight measurements were analyzed to determine production yields, dissociation fractions, and branching ratios. A detailed comparison of the dissociation fractions for CO+ and CO2+ for several collision systems in the same perturbative regime revealed them to be quite similar, whereas the dissociation fraction for CO+ produced by valence-electron photoionization is a factor of 1.8 to 3.6 larger. The results for Q>=2 indicated a preference for dissociation channels leading to symmetric or nearly symmetric charge division. An enhancement of the total ionization yields for Q>4 was observed, and it suggests that electron transfer followed by LMM Auger decay plays an important role in determining the final charges of the dissociation products.

  15. Angular dependence of L X-rays emission for Ag by 10 keV electron-impact

    NASA Astrophysics Data System (ADS)

    Wang, Xing; Xu, Zhongfeng; Zhang, Ying; Ma, Chao; Zhu, Chengwei

    2016-08-01

    The characteristic X-ray intensities of Ag-Lα, Lβ1, Lβ2 and Lγ1 are measured in electron-impact ionization at energy of 10 keV. The emission angle in this work ranges from 0° to 20° at interval of 5°. The angular dependence of L X-ray intensity ratios has been investigated for Lα / Lβ1, Lβ2 / Lβ1 and Lγ1 / Lβ1. It is found from the experimental results that the emissions of Lβ1, Lβ2 and Lγ1 X-rays are spatially isotropic, while the Lα X-rays exhibit anisotropic emission. Consequently, the alignment behavior of vacancy states is discussed with thorough analysis of vacancy transfer process.

  16. Dissociative Reactions to Incest.

    ERIC Educational Resources Information Center

    Hall, J. Mark

    In contrast to Freud's later and revised view of the etiology of hysterical, or dissociative, symptoms, it is now known that real, and not fantasized, sexual experiences in childhood are experienced in disociative symptomatology. It is useful to understand that incest involves both traumatic events, that is, incidents of sexual violation per se,…

  17. Dissociative Identity Disorder

    ERIC Educational Resources Information Center

    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…

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

    PubMed

    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. PMID:22651674

  19. Pathological Dissociation as Measured by the Child Dissociative Checklist

    ERIC Educational Resources Information Center

    Wherry, Jeffrey N.; Neil, Debra A.; Taylor, Tamara N.

    2009-01-01

    The component structure of the Child Dissociative Checklist was examined among abused children. A factor described as pathological dissociation emerged that was predicted by participants being male. There also were differences in pathological dissociation between groups of sexually abused and physically abused children. Replication of this factor…

  20. Threshold law for electron-atom impact ionization

    NASA Technical Reports Server (NTRS)

    Temkin, A.

    1982-01-01

    A derivation of the explicit form of the threshold law for electron impact ionization of atoms is presented, based on the Coulomb-dipole theory. The important generalization is made of using a dipole function whose moment is the dipole moment formed by an inner electron and the nucleus. The result is a modulated quasi-linear law for the yield of positive ions which applies to positron-atom impact ionization.

  1. Kinetic theory of partially ionized complex (dusty) plasmas

    SciTech Connect

    Tsytovich, V.N.; De Angelis, U.; Ivlev, A.V.; Morfill, G.E.

    2005-08-15

    The general approach to the kinetic theory of complex (dusty) plasmas [Tsytovich and de Angelis, Phys. Plasmas 6, 1093 (1999)], which was formulated with the assumption of a regular (nonfluctuating) source of plasma particles, is reformulated to include ionization by electron impact on neutrals as the plasma source and the effects of collisions of ions and dust particles with neutrals.

  2. Ab initio molecular orbital study of substituent effects in vaska type complexes (trans-IrL{sub 2}(CO)X): Electron affinities, ionization potentials, carbonyl stretch frequencies, and the thermodynamics of H{sub 2} dissociative addition

    SciTech Connect

    Abu-Hasanayn, F.; Goldman, A.S.; Krogh-Jespersen, K.

    1994-10-26

    Ab initio electronic structure calculations are used to study substituent effects in Vaska-type complexes, trans-IrL{sub 2}(CO)X (1-X) (X = F, Cl, Br, I, CN, H, CH{sub 3}, SiH{sub 3}, OH, and SH; L = PH{sub 3}). Both the electron affinity and the ionization potential of 1-X are computed to increase upon descending the halogen series of complexes, which indicates, surprisingly, that the complexes with more electronegative halogens are more difficult to reduce and easier to oxidize. The computed electron affinity trend is consistent with the half-wave reduction potential trend known for 1-X (L = PPh{sub 3}; X = F, Cl, Br, and I). Computed carbonyl stretch frequencies for 1-X are greater than experimental values (L = PPh{sub 3}), but observed trends are well reproduced. The redox and spectroscopic trends are discussed in terms of the substituent effects on the electronic structure of 1-X, particularly as revealed in the molecular orbital energy level diagrams of these complexes. The reaction energy for H{sub 2} addition to 1-X, leading to the cis,trans-(H){sub 2}IrL{sub 2}(CO)X (2-X) product, has been computed. After electron correlation effects are included (MP4(SDTQ)), the reaction enthalpy computed for 1-CI is {minus}18.4 kcal/mol (L = PH{sub 3}) as compared to a reported experimental value of {minus}14 kcal/mol (L = PPh{sub 3}). Compared with available experimental data, the electronic effects of L(L = PH{sub 3}, NH{sub 3}, or AsH{sub 3}) and X on the thermodynamics of the H{sub 2} addition reaction are accurately reproduced by the model calculations at all levels of theory (HF and MPn). Formation of the hypothetical products cis,trans- and trans,trans-(H){sub 2}IrL{sub 2}(CO)X(2-X and 3-X) (X = BH{sub 2}, NH{sub 2}, and PH{sub 2}) is used to demonstrate that {pi}-acceptor substituents promote the H{sub 2} addition reaction to 1-X while {pi}-donor substituents disfavor addition.

  3. Three dimensions of dissociative amnesia.

    PubMed

    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. PMID:23282045

  4. Two-photon double ionization of helium

    NASA Astrophysics Data System (ADS)

    van der Hart, Hugo W.; Feng, Liang; McKenna, Claire

    2003-12-01

    The combination of B-spline basis sets with R-matrix theory has provided a powerful tool for the description of double ionization processes. We demonstrate this first by investigating electron-impact ionization of Li2+. By applying the Floquet Ansatz, the same techniques can be employed to describe multiphoton double ionization processes through the R-matrix Floquet approach. Results for two-photon double ionization of He confirm the lower values of time-dependent close-coupling calculations compared to perturbation theory. The approach can be extended to quasi-two-electron systems through the use of model potentials. This is demonstrated by calculating photoionization cross sections near threshold for the m = 0 level of the 4s4p 1Po state of calcium.

  5. Dissociative recombination of N2H+

    NASA Astrophysics Data System (ADS)

    dos Santos, S. Fonseca; Ngassam, V.; Orel, A. E.; Larson, Å.

    2016-08-01

    The direct and indirect mechanisms of dissociative recombination of N2H+ are theoretically studied. At low energies, the electron capture is found to be driven by recombination into bound Rydberg states, while at collision energies above 0.1 eV, the direct capture and dissociation along electronic resonant states becomes important. Electron-scattering calculations using the complex Kohn variational method are performed to obtain the scattering matrix as well as energy positions and autoionization widths of resonant states. Potential-energy surfaces of electronic bound states of N2H and N2H+ are computed using structure calculations with the multireference configuration interaction method. The cross section for the indirect mechanism is calculated using a vibrational frame transformation of the elements of the scattering matrix at energies just above the ionization threshold. Here vibrational excitations of the ionic core from v =0 to v =1 and v =2 for all three normal modes are considered and autoionization is neglected. The cross section for the direct dissociation along electronic resonant states is computed with wave-packet calculations using the multiconfiguration time-dependent Hartree method, where all three internal degrees of freedom are considered. The calculated cross sections are compared to measurements.

  6. Thermochemistry and dissociation dynamics of state-selected C/sub 4/H/sub 8/O/sub 2//sup +/ ions. 2. Butanoic acid

    SciTech Connect

    Butler, J.J.; Fraser-Monteiro, M.L.; Fraser-Monteiro, L.; Baer, T.; Hass, J.R.

    1982-01-01

    Photoionization efficiency curves and appearance energies for C/sub 4/H/sub 8/O/sub 2//sup +/, C/sub 3/H/sub 5/O/sub 2//sup +/, C/sub 2/H/sub 7/O/sup +/, C/sub 2/H/sub 4/O/sub 2//sup +/, C/sub 3/H/sub 7//sup +/, C/sub 3/H/sub 6//sup +/, C/sub 2/H/sub 5//sup +/, and C/sub 2/H/sub 4//sup +/ from butanoic acid have been obtained. Structures and heats of formation for some of the ions are proposed. No evidence for metastable C/sub 4/H/sub 8/O/sub 2//sup +/ ions forming C/sub 3/H/sub 5/O/sub 2//sup +/ (m/e 73) and C/sub 2/H/sub 4/O/sub 2//sup +/ (m/e 60) was found in the photoion-photoelectron coincidence (PIPECO) results. An upper limit to the parent ion lifetimes is 0.1 ..mu..s. In constrast, to the photoionization results, electron impact ionization produces strong C/sub 4/H/sub 8/O/sub 2//sup +/ metastables with lifetimes in the 10-..mu..s range. This paradox can be resolved by postulating that photoionization produces only rapidly dissociating butanoic acid ions, while a long-lived isomerized structure (or structures), such as the enol form are accessible by electron impact.

  7. Dissociation and psychotic symptoms.

    PubMed

    Steingard, S; Frankel, F H

    1985-08-01

    The literature on hysterical or brief reactive psychosis reflects great diversity both in clinical description and theoretical formulation. The authors describe the case of a 17-year-old girl who presented with a diagnosis of bipolar affective disorder, rapid cycling type, but who, in fact, was experiencing dissociative episodes manifested as psychotic states. The patient's successful treatment with hypnosis is described, along with the clinical and theoretical implications of the case. PMID:4025593

  8. Absorption and dissociative photoionization cross sections of NH3 from 80 to 1120 A

    NASA Technical Reports Server (NTRS)

    Samson, James A. R.; Haddad, G. N.; Kilcoyne, L. D.

    1987-01-01

    The total absorption, photoionization, and dissociative photoionization cross sections of ammonia have been measured from 80 to 1120 A. All possible fragment ions have been observed including doubly ionized ammonia. The absolute ionization efficiencies have also been measured in this spectral range. The appearance potentials of the fragment ions have been measured and are compared with the calculated appearance potentials derived from published heats of formation and ionization potentials of the fragments.

  9. Electron impact cross-sections and cooling rates for methane. [in thermal balance of electrons in atmospheres and ionospheres of planets and satellites in outer solar system

    NASA Technical Reports Server (NTRS)

    Gan, L.; Cravens, T. E.

    1992-01-01

    Energy transfer between electrons and methane gas by collisional processes plays an important role in the thermal balance of electrons in the atmospheres and ionospheres of planets and satellites in the outer solar system. The literature is reviewed for electron impact cross-sections for methane in this paper. Energy transfer rates are calculated for elastic and inelastic processes using a Maxwellian electron distribution. Vibrational, rotational, and electronic excitation and ionization are included. Results are presented for a wide range of electron temperatures and neutral temperatures.

  10. High resolution multiple electron impact ionisation of He, Ne, Ar, Kr and Xe atoms close to threshold: Appearance energies and Wannier exponents

    NASA Astrophysics Data System (ADS)

    Gstir, B.; Denifl, S.; Hanel, G.; Rümmele, M.; Fiegele, T.; Stano, M.; Feketeova, L.; Matejcik, S.; Becker, K.; Scheier, P.; Märk, T. D.

    2003-05-01

    We have determined appearance energies AE(X n+ /X) for the formation of multiply charged He, Ne, Ar, Kr and Xe ions up to charge state n=2 (He), n=4 (Ne), n=6 (Ar), n=6 (Kr) and n=8 (Xe) using a recently commissioned high-resolution electron impact ionization mass spectrometer. The data analysis is based on the Marquart-Levenberg algorithm, involving an iterative, non-linear least-squares fitting of the threshold data assuming a 2-function or a 3-function fit based on a Wannier-type power law. This allows us to extract the relevant AEs and corresponding Wannier exponents.

  11. Ionization of water by (20-150)-keV protons: Separation of direct-ionization and electron-capture processes

    SciTech Connect

    Gobet, F.; Eden, S.; Coupier, B.; Tabet, J.; Farizon, B.; Farizon, M.; Gaillard, M.J.; Carre, M.; Ouaskit, S.; Maerk, T. D.; Scheier, P.

    2004-12-01

    Mass analyzed product ions have been detected in coincidence with the projectile following the ionization of water by proton impact. Measurement of the projectile charge state postcollision enables the different ionization processes to be identified: direct ionization, single electron capture, and double electron capture. A complete set of partial and total absolute cross sections is reported for the direct ionization and electron capture processes initiated by proton collisions at 20-150 keV. The cross sections for the direct ionization of H{sub 2}O by proton impact are compared with previous electron impact results [Straub et al., J. Chem. Phys. 108, 109 (1998)].

  12. Specific cationic emission of cisplatin following ionization by swift protons

    NASA Astrophysics Data System (ADS)

    Moretto-Capelle, Patrick; Champeaux, Jean-Philippe; Deville, Charlotte; Sence, Martine; Cafarelli, Pierre

    2016-05-01

    We have investigated collision-induced ionization and fragmentation by 100 keV protons of the radio sensitizing molecule cisplatin, which is used in cancer treatments. A large emission of HCl+ and NH2+ is observed, but surprisingly, no cationic fragments containing platinum are detected, in contrast to ionization-dissociation induced by electronic collision. Theoretical investigations show that the ionization processes take place on platinum and on chlorine atoms. We propose new ionization potentials for cisplatin. Dissociation limits corresponding to the measured fragmentation mass spectrum have been evaluated and the theoretical results show that the non-observed cationic fragments containing platinum are mostly associated with low dissociation energies. We have also investigated the reaction path for the hydrogen transfer from the NH3 group to the Cl atom, as well as the corresponding dissociation limits from this tautomeric form. Here again the cations containing platinum correspond to lower dissociation limits. Thus, the experimental results suggest that excited states, probably formed via inner-shell ionization of the platinum atom of the molecule, correlated to higher dissociation limits are favored.

  13. Ionizing radiation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This chapter gives a comprehensive review on ionizing irradiation of fresh fruits and vegetables. Topics include principles of ionizing radiation, its effects on pathogenic and spoilage microorganisms, shelf-life, sensory quality, nutritional and phytochemical composition, as well as physiologic and...

  14. Scalable standard optical sources in the VUV: Emissions from electron impact on metals. [tantalum and tungsten

    NASA Technical Reports Server (NTRS)

    Hughes, R.

    1980-01-01

    The use of electron impact on metals in the development of a compact optical standard lamp in the vacuum ultraviolet is described. Two different mechanisms are exploited, transition radiation and bremsstrahlung. Transition radiation will be used as a primary standard from 1200A to 3000A using 10 keV electron impact on tungsten. Bremsstrahlung will be used in the soft X-ray region below 1200A to less than 5A as an optical transfer standard from 4 keV electron impact on tantalum or tungsten.

  15. Ellipsometry and energy characterization of the electron impact polymerization in the range 0-20 eV

    NASA Astrophysics Data System (ADS)

    Zyn, V. I.

    2016-05-01

    The electron impact polymerization of adsorbed vapors of a hydrocarbon vacuum oil with molecular mass 450 Da (C32H66) 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.

  16. Emmision cross section of OI (135.6nm) at 100 eV resulting from electron-inpact dissociative excitation of O-2

    NASA Technical Reports Server (NTRS)

    Noren, C.; Kanik, I.; Ajello, J.; McCartney, P.; Makarov, O.; McClintock, W.; Drake, V.

    2001-01-01

    In this Letter, we report for the first time, the ratio of the O I (135.6 nm)/O I (130.4 nm) absolute emission cross sections from electron-impact dissociative excitation of O-2 at 100 eV using facilities located at the University of Colorado, Laboratory for Atmospheric and Space Physics (LASP).

  17. Comparative analysis of the optical spectra of the holmium atom excited by electron impact and ionic bombardment

    SciTech Connect

    Vasileva, E.K.; Morozov, S.N.; Ryskin, B.V.

    1988-02-01

    A comparative analysis of the optical spectra of holmium excited by electron impact and ionic bombardment is given. It is shown that under ionic bombardment, the probability of excitation of screened transitions is significantly higher than under electron impact.

  18. Oxygen ionization rates at Mars and Venus - Relative contributions of impact ionization and charge exchange

    NASA Technical Reports Server (NTRS)

    Zhang, M. H. G.; Luhmann, J. G.; Nagy, A. F.; Spreiter, J. R.; Stahara, S. S.

    1993-01-01

    Oxygen ion production rates above the ionopauses of Venus and Mars are calculated for photoionization, charge exchange, and solar wind electron impact ionization processes. The latter two require the use of the Spreiter and Stahara (1980) gas dynamic model to estimate magnetosheath velocities, densities, and temperatures. The results indicate that impact ionization is the dominant mechanism for the production of O(+) ions at both Venus and Mars. This finding might explain both the high ion escape rates measured by Phobos 2 and the greater mass loading rate inferred for Venus from the bow shock positions.

  19. Recurrent dissociative fugue.

    PubMed

    Mamarde, Abhishek; Navkhare, Praveen; Singam, Amrita; Kanoje, Akash

    2013-10-01

    Dissociative fugue is a rarely reported diagnostic entity. It is one of the least understood and yet clinically one of the most fascinating disorders in mental health. Here, we describe a case of fugue in a 32-year-old man who was brought to mental hospital with complete loss of memory for events pertaining to identity of self. This case illustrates the nature of presentation in hospital setting like mental hospital and effort taken to reintegrate his identity and reunite with his family. PMID:24379504

  20. Modeling of Ionization Physics with the PIC Code OSIRIS

    SciTech Connect

    Deng, S.; Tsung, F.; Lee, S.; Lu, W.; Mori, W.B.; Katsouleas, T.; Muggli, P.; Blue, B.E.; Clayton, C.E.; O'Connell, C.; Dodd, E.; Decker, F.J.; Huang, C.; Hogan, M.J.; Hemker, R.; Iverson, R.H.; Joshi, C.; Ren, C.; Raimondi, P.; Wang, S.; Walz, D.; /Southern California U. /UCLA /SLAC

    2005-09-27

    When considering intense particle or laser beams propagating in dense plasma or gas, ionization plays an important role. Impact ionization and tunnel ionization may create new plasma electrons, altering the physics of wakefield accelerators, causing blue shifts in laser spectra, creating and modifying instabilities, etc. Here we describe the addition of an impact ionization package into the 3-D, object-oriented, fully parallel PIC code OSIRIS. We apply the simulation tool to simulate the parameters of the upcoming E164 Plasma Wakefield Accelerator experiment at the Stanford Linear Accelerator Center (SLAC). We find that impact ionization is dominated by the plasma electrons moving in the wake rather than the 30 GeV drive beam electrons. Impact ionization leads to a significant number of trapped electrons accelerated from rest in the wake.

  1. THE DISSOCIATIVE TURN IN PSYCHOANALYSIS.

    PubMed

    Itzkowitz, Sheldon

    2015-06-01

    In his response to the Roundtable Discussions on what is effective in psychoanalytic psychotherapy, the author focuses on the renewed interest in the concept of dissociation that began to emerge toward the end of the 20th century. A contemporary psychoanalytic position informed by the impact of developmental trauma has led to an understanding of and interest in the dissociative mind. The actuality of trauma during infancy and early childhood is recognized as a key factor leading to the emergence of dissociative processes, the potential dissociative structuring of the mind, and mind being characterized by multiple, discontinuous, centers of consciousness. The therapeutic goal in the psychoanalytic work with fragmented patients is to establish communication and understanding between the dissociated self-states. The author offers two brief clinical examples of working with dissociated self-states. PMID:26177756

  2. The complete UV spectrum of SO2 and electron impact. II - The middle ultraviolet spectrum. [in Io atmosphere

    NASA Technical Reports Server (NTRS)

    Ajello, Joseph M.; James, Geoffrey K.; Kanik, Isik

    1992-01-01

    Measurements of the middle ultraviolet (MUV) electron impact induced fluorescence spectrum of SO2 from 200 to 430 nm in a crossed beam experiment are reported. The spectrum is dominated by two features at the experimental resolution of 0.5 nm; these two features are referred to as MUV1 and MUV2. MUV1 is the SO band system extending from 240 to 265 nm produced by dissociative excitation. MUV2 is a blend of the SO2 and SO2(+) molecular band systems in the range 264-430 nm. The excitation function measurements of MUV2 indicate that low-energy electrons effectively prepare SO2 in one or more electronically excited triplet states that involve the SO2 state by direct excitation and/or cascading. The peak cross section for MUV1 occurs at 20 eV with a value of 25.0 +/-5.5 x 10 exp -19 sq cm. The peak cross section for MUV2 arises at 9 eV with a value of 368 +/-81 x 10 exp -19 sq cm. The laboratory results provide a plausible explanation of the Io auroral hot spots observed by Voyager 2.

  3. Multiphoton ionization of Uracil

    NASA Astrophysics Data System (ADS)

    Prieto, Eladio; Martinez, Denhi; Guerrero, Alfonso; Alvarez, Ignacio; Cisneros, Carmen

    2016-05-01

    Multiphoton ionization and dissociation of Uracil using a Reflectron time of flight spectrometer was performed along with radiation from the second harmonic of a Nd:YAG laser. Uracil is one of the four nitrogen bases that belong to RNA. The last years special interest has been concentrated on the study of the effects under UV radiation in nucleic acids1 and also in the role that this molecule could have played in the origin and development of life on our planet.2 The MPI mass spectra show that the presence and intensity of the resulting ions strongly depend on the density power. The identification of the ions in the mass spectra is presented. The results are compared with those obtained in other laboratories under different experimental conditions and some of them show partial agreement.3 The present work was supported by CONACYT-Mexico Grant 165410 and DGAPA UNAM Grant IN101215 and IN102613.

  4. Hyperglycemia associated dissociative fugue (organic dissociative disorder) in an elderly

    PubMed Central

    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. PMID:26286620

  5. Ionization and Fragmentation of 5-Chlorouracil induced by 100 keV protons collisions

    SciTech Connect

    Cafarelli, Pierre; Champeaux, Jean-Philippe; Le Padellec, Arnaud; Moretto-Capelle, Patrick; Rabier, Julien; Sence, Martine; Carcabal, Pierre

    2008-12-08

    We present preliminary experimental results on the dissociation of singly and doubly ionized 5-Chlorouracil induced by collisions with proton of 100 keV energy. Multiple coincidence techniques are used to detect the ionic fragments from single dissociation events. This enables a thorough analysis of kinetic momentums of the charged and neutral species involved in the dissociation. In many cases, this leads to the establishment of the scenario the molecule undergoes after ionization as well as the determination of the nature of intermediate (undetected) species. In other cases, the dissociation scenario cannot be unambiguously identified and further analysis as well as theoretical support is needed.

  6. Products of Dissociative Recombination in the Ionosphere

    NASA Technical Reports Server (NTRS)

    Cosby, Philip

    1996-01-01

    SRI International undertook a novel experimental measurement of the product states formed by dissociative recombination (DR) of O2(+), NO(+), and N2(+) as a function of both electron energy and reactant ion vibrational level. For these measurements we used a recently developed experimental technique for measuring dissociation product distributions that allows both the branching ratios to be accurately determined and the electronic and rovibrational state composition of the reactant ions to be specified. DR is the dominant electron loss mechanism in all regions of the ionosphere. In this process, electron attachment to the molecular ion produces an unstable neutral molecule that rapidly dissociates. For a molecular ion such as O2(+), the dissociation recombination reaction is (1) O2(+) + e yields O + O + W. The atomic products of this reaction, in this case two oxygen atoms, can be produced in a variety of excited states and with a variety of kinetic energies, as represented by W in Eq. (1). These atoms are not only active in the neutral chemistry of the ionosphere, but are also especially important because their optical emissions are often used to infer in situ concentrations of the parent molecular ion and ambient electron densities. Many laboratory measurements have been made of DR reaction rates under a wide range of electron temperatures, but very little is known about the actual distributions among the final states of the atomic products. This lack of knowledge seriously limits the validity and effectiveness of efforts to model both natural and man-made ionospheric disturbances. Bates recently identified major deficiencies in the currently accepted branching ratios for O2(+) as they relate to blue and green line emission measurements in the nocturnal F-region. During our two-year effort, we partially satisfied our ambitious goals. We constructed and operated a variable pressure, electron-impact ion source and a high pressure, hollow-cathode discharge ion

  7. Dissociative ionization of liquid water induced by vibrational overtone excitation

    SciTech Connect

    Natzle, W.C.

    1983-03-01

    Photochemistry of vibrationally activated ground electronic state liquid water to produce H/sup +/ and OH/sup -/ ions has been initiated by pulsed, single-photon excitation of overtone and combination transitions. Transient conductivity measurements were used to determine quantum yields as a function of photon energy, isotopic composition, and temperature. The equilibrium relaxation rate following perturbation by the vibrationally activated reaction was also measured as a function of temperature reaction and isotopic composition. In H/sub 2/O, the quantum yield at 283 +- 1 K varies from 2 x 10/sup -9/ to 4 x 10/sup -5/ for wave numbers between 7605 and 18140 cm/sup -1/. In D/sub 2/O, the dependence of quantum yield on wavelength has the same qualitative shape as for H/sub 2/O, but is shifted to lower quantum yields. The position of a minimum in the quantum yield versus hydrogen mole fraction curve is consistent with a lower quantum yield for excitation of HOD in D/sub 2/O than for excitation of D/sub 2/O. The ionic recombination distance of 5.8 +- 0.5 A is constant within experimental error with temperature in H/sub 2/O and with isotopic composition at 25 +- 1/sup 0/C.

  8. Inner-orbital ionization of iodine

    NASA Astrophysics Data System (ADS)

    Gibson, George; Smith, Dale; Tagliamonti, Vincent; Dragan, James

    2016-05-01

    Many coincidence techniques exist to study multiple ionization of molecules by strong laser fields. However, the first ionization step is critical in many experiments, although it is more difficult to obtain information about this initial step. We studied the single electron ionization of I2, as it presents interesting opportunities in that it is heavy and does not expand significantly during the laser pulse. Moreover, there are several distinct low-lying valence orbitals from which the electron may be removed. Most importantly, the kinetic energy release of the I+ + I dissociation channel can be measured and should correspond to well-known valence levels and separated atom limits. As it turns out, we must invoke deep valence orbits, built from the 5s electrons, to explain our data. Ionization from deep orbitals may be possible, as they have a smaller critical internuclear separation for enhanced ionization. We would like to acknowledge support from the NSF under Grant No. PHY-1306845.

  9. Electron-impact studies of atomic oxygen: II. Emission cross section measurements of the O I 3So→ 3P transition (130.4 nm)

    NASA Astrophysics Data System (ADS)

    Noren, C.; Kanik, I.; Johnson, P. V.; McCartney, P.; James, G. K.; Ajello, J. M.

    2001-07-01

    The optical excitation function of the O I 3So→ 3P transition (130.4 nm), produced by electron-impact excitation of atomic oxygen, has been measured over an extended energy range from threshold to 1.0 keV. Measurements were obtained in a crossed-beam experiment using both magnetically confined and electrostatically focused electrons in collision with atomic oxygen produced by a microwave discharge source. A 0.2 m vacuum ultraviolet monochromator system was used to measure the emitted O I radiation at 130.4 nm. The relative O I (130.4 nm) emission intensity corresponding to the 3So→ 3P transition was then put on the absolute scale by normalization to the O I (130.4 nm) cross section produced by dissociative excitation of O2 at 30 eV (Kanik et al 2000).

  10. Dissociative States and Neural Complexity

    ERIC Educational Resources Information Center

    Bob, Petr; Svetlak, Miroslav

    2011-01-01

    Recent findings indicate that neural mechanisms of consciousness are related to integration of distributed neural assemblies. This neural integration is particularly vulnerable to past stressful experiences that can lead to disintegration and dissociation of consciousness. These findings suggest that dissociation could be described as a level of…

  11. Calculation of fully differential cross sections for the near threshold double ionization of helium atoms

    NASA Astrophysics Data System (ADS)

    Singh, Prithvi; Purohit, Ghanshyam; Dorn, Alexander; Ren, Xueguang; Patidar, Vinod

    2016-01-01

    Fully differential cross sectional (FDCS) results are reported for the electron-impact double ionization of helium atoms at 5 and 27 eV excess energy. The present attempt to calculate the FDCS in the second Born approximation and treating the postcollision interaction is helpful to analyze the measurements of Ren et al (2008 Phys. Rev. Lett. 101 093201) and Durr et al (2007 Phys. Rev. Lett. 98 193201). The second-order processes and postcollision interaction have been found to be significant in describing the trends of the FDCS. More theoretical effort is required to describe the collision dynamics of electron-impact double ionization of helium atoms at near threshold.

  12. Does Electron Capture Dissociation Cleave Protein Disulfide Bonds?

    PubMed Central

    Ganisl, Barbara; Breuker, Kathrin

    2012-01-01

    Peptide and protein characterization by mass spectrometry (MS) relies on their dissociation in the gas phase into specific fragments whose mass values can be aligned as ‘mass ladders’ to provide sequence information and to localize possible posttranslational modifications. The most common dissociation method involves slow heating of even-electron (M+n H)n+ ions from electrospray ionization by energetic collisions with inert gas, and cleavage of amide backbone bonds. More recently, dissociation methods based on electron capture or transfer were found to provide far more extensive sequence coverage through unselective cleavage of backbone N–Cα bonds. As another important feature of electron capture dissociation (ECD) and electron transfer dissociation (ETD), their unique unimolecular radical ion chemistry generally preserves labile posttranslational modifications such as glycosylation and phosphorylation. Moreover, it was postulated that disulfide bond cleavage is preferred over backbone cleavage, and that capture of a single electron can break both a backbone and a disulfide bond, or even two disulfide bonds between two peptide chains. However, the proposal of preferential disulfide bond cleavage in ECD or ETD has recently been debated. The experimental data presented here reveal that the mechanism of protein disulfide bond cleavage is much more intricate than previously anticipated. PMID:24363980

  13. Ion Mobility Spectrometry Reveals Duplex DNA Dissociation Intermediates

    NASA Astrophysics Data System (ADS)

    Burmistrova, Anastasia; Gabelica, Valérie; Duwez, Anne-Sophie; De Pauw, Edwin

    2013-11-01

    Electrospray ionization (ESI) soft desolvation is widely used to investigate fragile species such as nucleic acids. Tandem mass spectrometry (MS/MS) gives access to the gas phase energetics of the intermolecular interactions in the absence of solvent, by following the dissociation of mass-selected ions. Ion mobility mass spectrometry (IMS) provides indications on the tridimensional oligonucleotide structure by attributing a collision cross section (CCS) to the studied ion. Electrosprayed duplexes longer than eight bases pairs retain their helical structure in a solvent-free environment. However, the question of conformational changes under activation in MS/MS studies remains open. The objective of this study is to probe binding energetics and characterize the unfolding steps occurring prior to oligonucleotide duplex dissociation. Comparing the evolution of CCS with collision energy and breakdown curves, we characterize dissociation pathways involved in CID-activated DNA duplex separation into single strands, and we demonstrate here the existence of stable dissociation intermediates. At fixed duplex length, dissociation pathways were found to depend on the percentage of GC base pairs and on their position in the duplex. Our results show that pure GC sequences undergo a gradual compaction until reaching the dissociation intermediate: A-helix. Mixed AT-GC sequences were found to present at least two conformers: a classic B-helix and an extended structure where the GC tract is a B-helix and the AT tract(s) fray. The dissociation in single strands takes place from both conformers when the AT base pairs are enclosed between two GC tracts or only from the extended conformer when the AT tract is situated at the end(s) of the sequence.

  14. Dissociation of H{sub 2}{sup +} and D{sub 2}{sup +} in an intense laser field

    SciTech Connect

    Ludwig, J.; Rottke, H.; Sandner, W.

    1997-09-01

    We report experimental investigations on dissociation of H{sub 2} and D{sub 2} in intense subpicosecond laser pulses at 1053 and 526.5 nm. Intensities in the range from {approx}5{times}10{sup 13} up to {approx}5{times}10{sup 14} W/cm{sup 2} were applied. The kinetic-energy distributions of the photoions H{sup +} and D{sup +}, which change dramatically with the light pulse peak intensity, give a detailed insight into the dissociation mechanisms. At 526.5 nm and low light intensity, ions from bond-softening dissociation and probably seven-photon resonant dissociative multiphoton ionization dominate the spectra. The resonant intermediate states are Rydberg states of the neutral molecules. At 1053 nm, above-threshold dissociation makes the main contribution to the spectra. Independent of the excitation wavelength, Coulomb explosion dissociation is found in the high-intensity limit. H{sub 2}{sup +} and D{sub 2}{sup +} photoionization, triggering this process, proceeds in the quasistatic limit by preferred tunnel or above-barrier ionization in a limited range of internuclear separations around 7.5 a.u. The ion kinetic-energy distributions seem to indicate that at 526.5 nm ionization starts from molecular ions light stabilized in a certain range of internuclear distances. In contrast, at 1053 nm, ionization seems to start from dissociating molecular ions. {copyright} {ital 1997} {ital The American Physical Society}

  15. Ionization chamber

    DOEpatents

    Walenta, Albert H.

    1981-01-01

    An ionization chamber has separate drift and detection regions electrically isolated from each other by a fine wire grid. A relatively weak electric field can be maintained in the drift region when the grid and another electrode in the chamber are connected to a high voltage source. A much stronger electric field can be provided in the detection region by connecting wire electrodes therein to another high voltage source. The detection region can thus be operated in a proportional mode when a suitable gas is contained in the chamber. High resolution output pulse waveforms are provided across a resistor connected to the detection region anode, after ionizing radiation enters the drift region and ionize the gas.

  16. Ionization chamber

    DOEpatents

    Walenta, A.H.

    An ionization chamber is described which has separate drift and detection regions electrically isolated from each other by a fine wire grid. A relatively weak electric field can be maintained in the drift region when the grid and another electrode in the chamber are connected to a high voltage source. A much stronger electric field can be provided in the detection region by connecting wire electrodes therein to another high voltage source. The detection region can thus be operated in a proportional mode when a suitable gas is contained in the chamber. High resolution output pulse waveforms are provided across a resistor connected to the detection region anode, after ionizing radiation enters the drift region and ionizes the gas.

  17. IONIZATION CHAMBER

    DOEpatents

    Redman, W.C.; Shonka, F.R.

    1958-02-18

    This patent describes a novel ionization chamber which is well suited to measuring the radioactivity of the various portions of a wire as the wire is moved at a uniform speed, in order to produce the neutron flux traverse pattern of a reactor in which the wire was previously exposed to neutron radiation. The ionization chamber of the present invention is characterized by the construction wherein the wire is passed through a tubular, straight electrode and radiation shielding material is disposed along the wire except at an intermediate, narrow area where the second electrode of the chamber is located.

  18. Electron-impact excitation of the low-lying electronic states of formaldehyde

    NASA Technical Reports Server (NTRS)

    Chutjian, A.

    1974-01-01

    Electron-impact excitation has been observed at incident electron energies of 10.1 and 20.1 eV to the first five excited electronic states of formaldehyde lying at and below the 1B2 state at 7.10 eV. These excitations include two new transitions in the energy-loss range 5.6-6.2 eV and 6.7-7.0 eV which have been detected for the first time, either through electron-impact excitation or photon absorption. The differential cross sections of these new excitations are given at scattering angles between 15 and 135 deg. These cross-section ratios peak at large scattering angles - a characteristic of triplet - singlet excitations. The design and performance of the electron-impact spectrometer used in the above observations is outlined and discussed.

  19. Far-Ultraviolet Emission Cross Sections of Ne 2 and Ne 3 Excited by Electron Impact

    NASA Technical Reports Server (NTRS)

    James, Geoffrey K.; Kanik, Isik; Ajello, Joseph M.

    1995-01-01

    We have measured the electron-impact-induced fluorescence spectrum of neon in the wavelength range 120-270 nm at a spectral resolution of 0.43 nm (FWHM). The strongest lines observed in the far-ultraviolet (FUV) spectrum of neon are assigned to terms of the doublet system of Ne 2 (2s(sup 2) 2p(sup 4)nl and the triplet system of Ne 3 (2s(sup 2)2p(sup 3)3l). Our FUV spectral data, obtained at 300 eV electron-impact energy, provide absolute emission cross sections of these Ne 2 and Ne 3 lines, and are compared to previous measurements where available. In addition, the excitation function of the strongest Ne II line observed at 191.6 nm was measured from threshold to 1000 eV electron-impact energy.

  20. Absolute cross sections for vibrational excitations of cytosine by low energy electron impact

    PubMed Central

    Michaud, M.; Bazin, M.; Sanche, L.

    2013-01-01

    The absolute cross sections (CSs) for vibrational excitations of cytosine by electron impact between 0.5 and 18 eV were measured by electron-energy loss (EEL) spectroscopy of the molecule deposited at monolayer coverage on an inert Ar substrate. The vibrational energies compare to those that have been reported from IR spectroscopy of cytosine isolated in Ar matrix, IR and Raman spectra of poly-crystalline cytosine, and ab initio calculation. The CSs for the various H bending modes at 142 and 160 meV are both rising from their energy threshold up to 1.7 and 2.1 × 10−17 cm2 at about 4 eV, respectively, and then decrease moderately while maintaining some intensity at 18 eV. The latter trend is displayed as well for the CS assigned to the NH2 scissor along with bending of all H at 179 meV. This overall behavior in electron-molecule collision is attributed to direct processes such as the dipole, quadrupole, and polarization contributions, etc. of the interaction of the incident electron with a molecule. The CSs for the ring deformation at 61 meV, the ring deformation with N-H symmetric wag at 77 meV, and the ring deformations with symmetric bending of all H at 119 meV exhibit common enhancement maxima at 1.5, 3.5, and 5.5 eV followed by a broad hump at about 12 eV, which are superimposed on the contribution due to the direct processes. At 3.5 eV, the CS values for the 61-, 77-, and 119-meV modes reach 4.0, 3.0, and 4.5 × 10−17 cm2, respectively. The CS for the C-C and C-O stretches at 202 meV, which dominates in the intermediate EEL region, rises sharply until 1.5 eV, reaches its maximum of 5.7 × 10−17 cm2 at 3.5 eV and then decreases toward 18 eV. The present vibrational enhancements, correspond to the features found around 1.5 and 4.5 eV in electron transmission spectroscopy (ETS) and those lying within 1.5–2.1 eV, 5.2–6.8 eV, and 9.5–10.9 eV range in dissociative electron attachment (DEA) experiments with cytosine in gas phase. While the ETS features

  1. Dissociative absorption: An empirically unique, clinically relevant, dissociative factor.

    PubMed

    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. PMID:26241024

  2. New developments for an electron impact (e,2e)/(e,3e) spectrometer with multiangle collection and multicoincidence detection

    SciTech Connect

    Catoire, F.; Staicu-Casagrande, E. M.; Lahmam-Bennani, A.; Duguet, A.; Naja, A.; Ren, X. G.; Lohmann, B.; Avaldi, L.

    2007-01-15

    We describe new developments aimed to extend the capabilities and the sensitivity of the (e,2e)/(e,3e) multicoincidence spectrometer at Orsay University [Duguet et al., Rev. Sci. Instrum. 69, 3524 (1998)]. The spectrometer has been improved by the addition of a third multiangle detection channel for the fast ''scattered'' electron. The present system is unique in that it is the only system which combines three toroidal analyzers all equipped with position sensitive detectors, thus allowing the triple coincidence detection of the three electrons present in the final state of an electron impact double ionization process. The setup allows measurement of the angular and energy distributions of the ejected electrons over almost the totality of the collision plane as well as that of the scattered electron over a large range of scattering angles in the forward direction. The resulting gain in sensitivity ({approx}25) has rendered feasible a whole class of experiments which could not be otherwise envisaged. The setup is described with a special emphasis on the new toroidal analyzer, data acquisition hardware, and data analysis procedures. The performances are illustrated by selected results of (e,2e) and (e,3e) experiments on the rare gases.

  3. Study of the angular distributions of X-rays emitted following L3 ionization of gold atoms by electron impact

    NASA Astrophysics Data System (ADS)

    Wright, I.; Sestric, G.; Ferguson, S.; Williams, S.

    2015-03-01

    Theoretical work suggests that when an atomic inner-shell vacancy with total angular momentum j greater than 1/2 is created by interaction with a photon or charged particle the vacancy will be aligned due to the magnetic sublevels of the ion having nonstatistical populations. The experiments we performed, testing this theory, involved measurements of the angular distributions of gold Lα, Lβ, and Ll X-rays at forward angles in the range 0 degrees to 25 degrees emitted after being bombarded with 15-keV electrons. After corrections for absorption of the characteristic X-rays within the gold target, our results suggest that the angular distributions of the Lα and Lβ X-rays are essentially isotropic, as no angular dependence was observed in our data outside of experimental uncertainties. However, the results of our experiments suggest that the angular distribution of the gold Ll X-rays may be weakly anisotropic.

  4. Electron-impact double ionization of He by applying the Jacobi matrix approach to the Faddeev-Merkuriev equations

    SciTech Connect

    Mengoue, M. Silenou; Njock, M. G. Kwato; Piraux, B.; Popov, Yu. V.; Zaytsev, S. A.

    2011-05-15

    We apply the Jacobi matrix method to the Faddeev-Merkuriev differential equations in order to calculate the three-body wave function that describes the double continuum of an atomic two-electron system. This function is used to evaluate within the first-order Born approximation, the fully differential cross sections for (e,3e) processes in helium. The calculations are performed in the case of a coplanar geometry in which the incident electron is fast and both ejected electrons are slow. Quite unexpectedly, the results obtained by reducing our double-continuum wave function to its asymptotic expression are in satisfactory agreement with all the experimental data of Lahmam-Bennani et al.[A. Lahaman-Bennani et al., Phys. Rev. A 59, 3548 (1999); A. Kheifets et al., J. Phys. B 32, 5047 (1999).] without any need for renormalizing the data. When the full double-continuum wave function is used, the agreement of the results with the experimental data improves significantly. However, a detailed analysis of the calculations shows that full convergence in terms of the basis size is not reached. This point is discussed in detail.

  5. Recurrent Episodes of Dissociative Fugue

    PubMed Central

    Angothu, Hareesh; Pabbathi, Lokeswar Reddy

    2016-01-01

    Dissociative fugue is rare entity to encounter with possible differentials of epilepsy and malingering. It is one of the dissociative disorders rarely seen in clinical practice more often because of the short lasting nature of this condition. This might also be because of organized travel of the individuals during the episodes and return to their families after the recovery from episodes. This is a case description of a patient who has experienced total three episodes of dissociative fugue. The patient has presented during the third episode and two prior episodes were diagnosed as fugue episodes retrospectively based on the history. Planned travel in this case by the patient to a distant location was prevented because of early diagnosis and constant vigilance till the recovery. As in this case, it may be more likely that persons with Dissociative fugue may develop similar episodes if they encounter exceptional perceived stress. However, such conclusions may require follow-up studies. PMID:27114633

  6. Ionization of NO at high temperature

    NASA Technical Reports Server (NTRS)

    Hansen, C. Frederick

    1991-01-01

    Space vehicles flying through the atmosphere at high speed are known to excite a complex set of chemical reactions in the atmospheric gases, ranging from simple vibrational excitation to dissociation, atom exchange, electronic excitation, ionization, and charge exchange. Simple arguments are developed for the temperature dependence of the reactions leading to ionization of NO, including the effect of vibrational electronic thermal nonequilibrium. NO ionization is the most important source of electrons at intermediate temperatures and at higher temperatures provides the trigger electrons that ionize atoms. Based on these arguments, recommendations are made for formulae which fit observed experimental results, and which include a dependence on both a heavy particle temperature and different vibration electron temperatures. In addition, these expressions will presumably provide the most reliable extrapolation of experimental results to much higher temperatures.

  7. The galactic cosmic ray ionization rate

    PubMed Central

    Dalgarno, A.

    2006-01-01

    The chemistry that occurs in the interstellar medium in response to cosmic ray ionization is summarized, and a review of the ionization rates that have been derived from measurements of molecular abundances is presented. The successful detection of large abundances of H3+ in diffuse clouds and the recognition that dissociative recombination of H3+ is fast has led to an upward revision of the derived ionization rates. In dense clouds the molecular abundances are sensitive to the depletion of carbon monoxide, atomic oxygen, nitrogen, water, and metals and the presence of large molecules and grains. Measurements of the relative abundances of deuterated species provide information about the ion removal mechanisms, but uncertainties remain. The models, both of dense and diffuse clouds, that are used to interpret the observations may be seriously inadequate. Nevertheless, it appears that the ionization rates differ in dense and diffuse clouds and in the intercloud medium. PMID:16894166

  8. Dissociative disorders in DSM-5.

    PubMed

    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. PMID:23394228

  9. Ionization of rubidium by 50-eV electrons

    SciTech Connect

    Haynes, M.A.; Lohmann, B.; Bray, I.; Bartschat, K.

    2004-04-01

    We report on a joint experimental and theoretical study of 50-eV electron-impact ionization of rubidium. Comparison of the experimental data with theoretical predictions from various models shows good qualitative agreement, as long as distortion and channel-coupling effects in the projectile-target interaction are accounted for. The remaining differences between experiment and theory indicate the need for further studies of this collision system.

  10. Lucky drift impact ionization in amorphous semiconductors

    NASA Astrophysics Data System (ADS)

    Kasap, Safa; Rowlands, J. A.; Baranovskii, S. D.; Tanioka, Kenkichi

    2004-08-01

    The review of avalanche multiplication experiments clearly confirms the existence of the impact ionization effect in this class of semiconductors. The semilogarithmic plot of the impact ionization coefficient (α) versus the reciprocal field (1/F) for holes in a-Se and electrons in a-Se and a-Si :H places the avalanche multiplication phenomena in amorphous semiconductors at much higher fields than those typically reported for crystalline semiconductors with comparable bandgaps. Furthermore, in contrast to well established concepts for crystalline semiconductors, the impact ionization coefficient in a-Se increases with increasing temperature. The McKenzie and Burt [S. McKenzie and M. G. Burt, J. Phys. C 19, 1959 (1986)] version of Ridley's lucky drift (LD) model [B. K. Ridley, J. Phys. C 16, 3373 (1988)] has been applied to impact ionization coefficient versus field data for holes and electrons in a-Se and electrons in a-Si :H. We have extracted the electron impact ionization coefficient versus field (αe vs F) data for a-Si :H from the multiplication versus F and photocurrent versus F data recently reported by M. Akiyama, M. Hanada, H. Takao, K. Sawada, and M. Ishida, Jpn. J. Appl. Phys.41, 2552 (2002). Provided that one accepts the basic assumption of the Ridley LD model that the momentum relaxation rate is faster than the energy relaxation rate, the model can satisfactorily account for impact ionization in amorphous semiconductors even with ionizing excitation across the bandgap, EI=Eg. If λ is the mean free path associated with momentum relaxing collisions and λE is the energy relaxation length associated with energy relaxing collisions, than the LD model requires λE>λ. The application of the LD model with energy and field independent λE to a-Se leads to ionization threshold energies EI that are quite small, less than Eg/2, and requires the possible but improbable ionization of localized states. By making λE=λE(E ,F) energy and field dependent, we were

  11. Quantum statistical mechanics of dense partially ionized hydrogen

    NASA Technical Reports Server (NTRS)

    Dewitt, H. E.; Rogers, F. J.

    1972-01-01

    The theory of dense hydrogen plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. The statistical mechanical calculation of the plasma equation of state is intended for stellar interiors. The general approach is extended to the calculation of the equation of state of the outer layers of large planets.

  12. Global functioning and disability in dissociative disorders.

    PubMed

    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". PMID:22578820

  13. Cross Sections for Electron Impact Excitation of Ions Relevant to Planetary Atmospheres Observation

    NASA Technical Reports Server (NTRS)

    Tayal, Swaraj S.

    1998-01-01

    The goal of this research grant was to calculate accurate oscillator strengths and electron collisional excitation strengths for inelastic transitions in atomic species of relevance to Planetary Atmospheres. Large scale configuration-interaction atomic structure calculations have been performed to obtain oscillator strengths and transition probabilities for transitions among the fine-structure levels and R-matrix method has been used in the calculations of electron-ion collision cross sections of C II, S I, S II, S III, and Ar II. A number of strong features due to ions of sulfur have been detected in the spectra of Jupiter satellite Io. The electron excitation cross sections for the C II and S II transitions are studied in collaboration with the experimental atomic physics group at the Jet Propulsion Laboratory. There is excellent agreement between experiment and theory which provide an accurate and broad-base test of the ability of theoretical methods used in the calculation of atomic processes. Specifically, research problems have been investigated for: electron impact excitation cross sections of C II: electron impact excitation cross sections of S III; energy levels and oscillator strengths for transitions in S III; collision strengths for electron collisional excitation of S II; electron impact excitation of inelastic transitions in Ar II; oscillator strengths of fine-structure transitions in neutral sulfur; cross sections for inelastic scattering of electrons from atomic nitrogen; and excitation of atomic ions by electron impact.

  14. Energy Levels in Helium and Neon Atoms by an Electron-Impact Method.

    ERIC Educational Resources Information Center

    Taylor, N.; And Others

    1981-01-01

    Electronic energy levels in noble gas atoms may be determined with a simple teaching apparatus incorporating a resonance potentials tube in which the electron beam intensity is held constant. The resulting spectra are little inferior to those obtained by more elaborate electron-impact methods and complement optical emission spectra. (Author/SK)

  15. Low Energy Electron-Impact Spectroscopy of C(sup 60) Buckminsterfullerene Molecule

    NASA Technical Reports Server (NTRS)

    Trajmar, S.; Wang, S.

    1993-01-01

    The methods of electron-impact spectroscopy were utilized to obtain the first low-energy, high-resolution energy-loss spectra of gas phase pure C(sub 60) and C(sub 60) + C(sub 70) mixture buckminsterfullerene molecules.

  16. Electron-impact excitation-autoionization of helium in the S-wave limit

    SciTech Connect

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

    2004-10-01

    Excitation of the autoionizing states of helium by electron impact is shown in calculations in the s-wave limit to leave a clear signature in the singly differential cross section for the (e,2e) process. It is suggested that such behavior should be seen generally in (e,2e) experiments on atoms that measure the single differential cross section.

  17. PARTICLE BEAM LIQUID CHROMATOGRAPHY-ELECTRON IMPACT MASS SPECTROMETRY OF DYES

    EPA Science Inventory

    A liquid chromatograph was interfaced with a triple quadrupole mass spectrometer by means of a particle beam-type interface. he system was used for the analysis and characterization by electron impact mass spectra of a series of commercial dyes. he pure dyes were separated from t...

  18. The laser desorption/laser ionization mass spectra of some methylated xanthines and the laser desorption of caffeine and theophylline from thin layer chromatography plates

    NASA Astrophysics Data System (ADS)

    Rogers, Kevin; Milnes, John; Gormally, John

    1993-02-01

    Laser desorption/laser ionization time-of-flight mass spectra of caffeine, theophylline, theobromine and xanthine are reported. These mass spectra are compared with published spectra obtained using electron impact ionization. Mass spectra of caffeine and theophylline obtained by IR laser desorption from thin layer chromatography plates are also described. The laser desorption of materials from thin layer chromatography plates is discussed.

  19. Dissociative experiences and dissociative minds: Exploring a nomological network of dissociative functioning.

    PubMed

    Schimmenti, Adriano

    2016-01-01

    In this study, the psychometric properties of the Dissociative Experiences Scale-II (DES-II) were tested in a sample of Italian adults, and a nomological network of dissociative functioning based on current psychodynamic research was examined. A total of 794 participants (55% females) ranging in age from 18 to 64 completed the DES-II and other measures of theory of mind, alexithymia, attachment style, and empathy. The Italian translation of the DES-II showed high internal consistency, adequate item-to-scale homogeneity, and good split-half reliability. A single-factor solution including the 8 items of pathological dissociation (DES-T) adequately fit the data. Participants who reported higher levels of dissociative experiences showed significantly lower scores on theory of mind and empathy than other participants. They also showed significantly higher scores on alexithymia, preoccupied attachment, and fearful attachment. Results of the study support the view that people who suffer from severe dissociative experiences may also have difficulties mentalizing and regulating affects and that they may feel uncomfortable in close relationships because they have a negative view of the self. This can inform clinical work with dissociative individuals, who could benefit from therapies that consider their potential problems with mentalization, empathy, affect regulation, and attachment. PMID:26507547

  20. Heater-induced ionization inferred from spectrometric airglow measurements

    NASA Astrophysics Data System (ADS)

    Hysell, D. L.; Miceli, R. J.; Varney, R. H.; Schlatter, N.; Huba, J. D.

    2013-12-01

    Spectrographic airglow measurements were made during an ionospheric modification experiment at HAARP on March 12, 2013. Artificial airglow enhancements at 427.8, 557.7, 630.0, 777.4, and 844.6 nm were observed. On the basis of these emissions and using a methodology based on the method of Backus and Gilbert [1968, 1970], we estimate the suprathermal electron population and the subsequent equilibrium electron density profile, including contributions from electron impact ionization. We find that the airglow is consistent with significant induced ionization in view of the spatial intermittency of the airglow.