Search Results

Advanced search parameters have been applied.
open access

Ionization Thresholds of Small Carbon Clusters: Tunable VUVExperiments and Theory

Description: Small carbon clusters (Cn, n = 2-15) are produced in amolecular beam by pulsed laser vaporization and studied with vacuumultraviolet (VUV) photoionization mass spectrometry. The required VUVradiation in the 8-12 eV range is provided by the Advanced Light Source(ALS) at the Lawrence Berkeley National Laboratory. Mass spectra atvarious ionization energies reveal the qualitative relative abundances ofthe neutral carbon clusters produced. By far the most abundant species isC3. Using the tunability of the ALS, ionization threshold spectra arerecorded for the clusters up to 15 atoms in size. The ionizationthresholds are compared to those measured previously with charge-transferbracketing methods. To interpret the ionization thresholds for differentcluster sizes, new ab initio calculations are carried out on the clustersfor n = 4-10. Geometric structures are optimized at the CCSD(T) levelwith cc-pVTZ (or cc-pVDZ) basis sets, and focal point extrapolations areapplied to both neutral and cation species to determine adiabatic andvertical ionization potentials. The comparison of computed and measuredionization potentials makes it possible to investigate the isomericstructures of the neutral clusters produced in this experiment. Themeasurements are inconclusive for the n = 4-6 species because ofunquenched excited electronic states. However, the data provide evidencefor the prominence of linear structures for the n = 7, 9, 11, 13 speciesand the presence of cyclic C10.
Date: July 31, 2007
Creator: Belau, Leonid; Wheeler, Steven E.; Ticknor, Brian W.; Ahmed,Musahid; Leone, Stephen R.; Allen, Wesley D. et al.
Partner: UNT Libraries Government Documents Department
open access

Experimental Techniques, Volume 1, Part 2: Ionization Chambers and Counters

Description: From foreword: "Construction of some typical ionization detectors and their operation, with most developed at the Los Alamos Laboratory and a few at other projects connected with the development of the atomic bomb." This report includes chapters 8-16 and an appendix to the second part.
Date: 1947
Creator: Rossi, Bruno Benedetto & Staub, Hans Heinrich
Partner: UNT Libraries Government Documents Department
open access

An Experimental and Theoretical Study on the Ionization Energies of Polyynes (H-(C = C)n-H; n = 1 - 9)

Description: We present a combined experimental and theoretical work on the ionization energies of polyacetylene -- organic molecules considered as important building blocks to form polycyclic aromatic hydrocarbons (PAHs) in the proto planetary nebulae such as of CRL 618. This set of astrophysical data can be utilized with significant confidence in future astrochemical models of photon-dominated regions and also of the proto planetary nebulae CRL 618. We recommend ionization energies of polyacetylenes from diacetylene up to heptaacetylene with an experimental accuracy of +- 0.05 eV: 10.03 eV (diacetylene), 9.45 eV (triacetylene), 9.08 eV (tetraacetylene), 8.75 eV (pentaacetylene), 8.65 eV (hexaacetylene), and 8.50 eV (heptaacetylene); further, ionization energies and with an accuracy of +- 0.1 eV: 8.32 eV (octaacetylene) and 8.24 eV (nonaacetylene) were computed. Implications of these energies to the redox chemistry involved in the multiply charged metal-ion mediated chemistry of hydrocarbon-rich atmospheres of planets and their moons such as Titan are also discussed.
Date: May 17, 2010
Creator: Kaiser, Ralf I.; Sun, Bian Jian; Lin, Hong Mao; Chang, Agnes H. H.; Mebel, Alexander M.; Kostko, Oleg et al.
Partner: UNT Libraries Government Documents Department
open access

RF, Thermal and Structural Analysis of the 201.25 MHz MuonIonization Cooling Cavity

Description: A finite element analysis has been carried out to characterize the RF, thermal and structural behavior of the prototype 201.25 MHz cavity for a muon ionization cooling channel. A single ANSYS model has been developed to perform all of the calculations in a multi-step process. The high-gradient closed-cell cavity is currently being fabricated for the MICE (international Muon Ionization Cooling Experiment) and MUCOOL experiments. The 1200 mm diameter cavity is constructed of 6 mm thick copper sheet and incorporates a rounded pillbox-like profile with an open beam iris terminated by 420 mm diameter, 0.38 mm thick curved beryllium foils. Tuning is accomplished through elastic deformation of the cavity, and cooling is provided by external water passages. Details of the analysis methodology will be presented including a description of the ANSYS macro that computes the heat loads from the RF solution and applies them directly to the thermal model. The process and results of a calculation to determine the resulting frequency shift due to thermal and structural distortion of the cavity will also be presented.
Date: May 10, 2005
Creator: Virostek, S. & Li, D.
Partner: UNT Libraries Government Documents Department
open access

Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

Description: We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.
Date: August 2, 2010
Creator: Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav; Landau, Arie; Ahmed, Musahid & Krylov, Anna I.
Partner: UNT Libraries Government Documents Department
open access

The effect of microhydration on ionization energies of thymine

Description: A combined theoretical and experimental study of the effect of microhydration on ionization energies (IEs) of thymine is presented. The experimental IEs are derived from photoionization efficiency curves recorded using tunable synchrotron VUV radiation. The onsets of the PIE curves are 8.85+-0.05, 8.60+-0.05, 8.55+-0.05, and 8.40+-0.05 eV for thymine, thymine mono-, di-, and tri-hydrates, respectively. The computed (EOM-IP-CCSD/cc-pVTZ) AIEs are 8.90, 8.51, 8.52, and 8.35 eV for thymine and the lowest isomers of thymine mono-, di-, and tri-hydrates. Due to large structural relaxation, the Franck-Condon factors for the 0<-- 0 transitions are very small shifting the apparent PIE onsets to higher energies. Microsolvation strongly affects IEs of thymine -- addition of each water molecule reduces the first vertical IE by 0.10-0.15 eV. The adiabatic IE decreases even more (up to 0.4 eV). The magnitude of the effect varies for different ionized states and for different isomers. For the ionized states that are localized on thymine the dominant contribution to the IE reduction is the electrostatic interaction between the delocalized positive charge on thymine and the dipole moment of the water molecule.
Date: January 3, 2011
Creator: Khistyev, Kirill; Bravaya, Ksenia B.; Kamarchik, Eugene; Kostko, Oleg; Ahmed, Musahid & Krylov, Anna I.
Partner: UNT Libraries Government Documents Department
open access

STATUS OF THE INTERNATIONAL MUON IONIZATION COOLING EXPERIMENT(MICE)

Description: An international experiment to demonstrate muon ionization cooling is scheduled for beam at Rutherford Appleton Laboratory (RAL) in 2007. The experiment comprises one cell of the Study II cooling channel [1], along with upstream and downstream detectors to identify individual muons and measure their initial and final 6D phase-space parameters to a precision of 0.1%. Magnetic design of the beam line and cooling channel are complete and portions are under construction. The experiment will be described, including cooling channel hardware designs, fabrication status, and running plans. Phase 1 of the experiment will prepare the beam line and provide detector systems, including time-of-flight, Cherenkov, scintillating-fiber trackers and their spectrometer solenoids, and an electromagnetic calorimeter. The Phase 2 system will add the cooling channel components, including liquid-hydrogen absorbers embedded in superconducting Focus Coil solenoids, 201-MHz normal-conducting RF cavities, and their surrounding Coupling Coil solenoids. The MICE Collaboration goal is to complete the experiment by 2010; progress toward this is discussed.
Date: July 18, 2007
Creator: Zisman, Michael S.
Partner: UNT Libraries Government Documents Department
open access

Calorimetric Calibration of a Graphite Walled, Cavity-Type Ionization Chamber

Description: Technical report outlining cavity-type ionization chambers with graphite walls that are used to measure heat dissipation in the graphite reflector of the MTR mock-up. Studies the relationship between the ionization occurring in the chamber and the heat generated in the surrounding graphite medium. [From Abstract]
Date: January 23, 1951
Creator: Jenks, G. H.; Breazeale, W. M. & Hairston, J. J.
Partner: UNT Libraries Government Documents Department
open access

A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

Description: The ground and excited states of neutral and cationic PuO and PuO2 have been studied with multiconfigurational quantum chemical methods followed by second order perturbation theory, the CASSCF/CASPT2 method. Scalar relativistic effects and spin-orbit coupling have been included in the treatment. As literature values for the ionization energy of PuO2 are in the wide range of ~;;6.6 eV to ~;;10.1 eV, a central goal of the computations was to resolve these discrepancies; the theoretical results indicate that the ionization energy is near the lower end of this range. The calculated ionization energies for PuO, PuO+ and PuO2+ are in good agreement with the experimental values.
Date: December 8, 2008
Creator: Gibson, John K.; La Macchia, Giovanni; Infante, Ivan; Gagliardi, Laura & Raab, Juraj
Partner: UNT Libraries Government Documents Department
open access

K-Shell Ionization Cross Sections of Selected Elements from Ag to La for Proton Bombardment from 0.6 to 2.0 MeV

Description: The K-shell x-ray and ionization cross sections are measured for protons on Ag, Cd, Sn, Sb, Te, Ba, and La over the ion energy range of 0.6 to 2.0 MeV. The data are compared to the predictions of the PWBA, the PWBA with corrections for binding energy and/or Coulomb deflection, the BEA, and the constrained BEA predictions. In general, the non-relativistic PWBA with binding energy correction gives the best overall agreement with the measurements of proton-induced x-ray processes for the K-shell of the elements studied in this work. The data further suggest the need for relativistic PWBA treatment of the interactions in the K-shell for the range of binding energies represented by the elements investigated in this work.
Date: May 1974
Creator: Khelil, Najat Arafat
Partner: UNT Libraries
open access

Inner-shell electron spectroscopy and chemical properties of atoms and small molecules

Description: The program has been concerned with gas-phase carbon 1s photoelectron spectroscopy of a number of molecules of potential chemical interest. The primary goals have been to determine carbon 1s ionization energies with a view of relating these to other chemical properties such as electronegativity, acidity, basicity, and reactivity, in order to provide a better understanding of these fundamental properties. The role of electron-donating (methyl) and electron-withdrawing (fluoro) substituents on the carbon 1s ionization energies of substituted benzenes has been studied., and these results have been related to measurements of the reactivities of the same molecule as well as to their affinities for protons (basicity). Opportunities for investigation in unplanned areas have arisen, and the program has been modified to take advantage of these. One has been the realization that, under certain circumstances, inner-shell ionization energies may depend on the molecular conformation. Several examples of this phenomenon have been investigated and it has been shown that this technique provides a tool for the measurement of the energy differences between different conformers of the same substance. The other has been the demonstration that photoelectron recoil can lead to the excitation of vibrational modes that are forbidden in the normal view of photoemission and to rotational heating of the molecule that increases with the energy of the exciting radiation.
Date: January 21, 2009
Creator: Thomas, T. Darrah
Partner: UNT Libraries Government Documents Department
open access

Experimental Tests of Cooling: Expectations and Additional Needs

Description: Cooling is a critical aspect for a high-performance Neutrino Factory or a MuonCollider. For this reason, considerable effort is being put toward theexperimental verification of this technique. The international Muon IonizationCooling Experiment, MICE, was approved to operate at Rutherford AppletonLaboratory (RAL) in the UK and beam line commissioning commenced in March, 2008. The MICE collaboration comprises about 130 scientists and engineers from Asia, Europe, and the U.S. In this paper we present the motivation and goals for thisexperiment and describe its present status. MICE is scheduled for completion in2011. We will also indicate the prospects for a future 6D muon coolingexperiment and discuss its possible time schedule.
Date: September 24, 2008
Creator: Zisman, Michael S
Partner: UNT Libraries Government Documents Department
open access

K-Shell Ionization Cross Sections For Elements Se To Pd: 0.4 To 2.0 MeV

Description: K-Shell ionization cross section for protons over the energy range of 0.4 to 2.0 MeV have been measured on thin targets of the elements Se, Br, Rb, Sr, Y, Mo and Pd. Total x-ray and ionization cross sections for the K-shell are reported. The experimental values of the ionization cross sections are compared to the non-relativistic plane-wave Born approximation, the binary-encounter approximation, the constrained binary-encounter approximation, and the plane-wave Born approximation with corrections for Coulomb-deflection and binding energy effects.
Date: December 1974
Creator: Criswell, Tommy L.
Partner: UNT Libraries
open access

High Temperature Condensed Phase Mass Spectrometric Analysis

Description: This program (in the 20th month as of this writing) was initiated with the goal of designing, constructing and operating a materials analysis instrument capable of obtaining a wide variety of chemical measurements on a material at high temperature. This instrument is being built around a quadrupole mass spectrometer. There are three main modes of obtaining spectra from the high temperature condensed phase material; surface ionization from the condensed phase, secondary ion mass spectrometry (SIMS, both static and dynamic modes) of the condensed phase, and electron impact ionization of vapor phase neutral species. The combination of the data from these three modes will allow the gleaning of chemical information concerning the nature of the chemical species present in both the condensed phase (solid or molten) and the vapor phase. The intended application is the identification of the chemical species present in materials at high temperatures.
Date: June 1, 1999
Creator: Delmore, James E.
Partner: UNT Libraries Government Documents Department
open access

Direct Determination of the Ionization Energies of PtC, PtO, and PtO2 with VUVRadiation

Description: Photoionization efficiency curves were measured for gas-phase PtC, PtO, and PtO2 using tunable vacuum ultraviolet (VUV) radiation at the Advanced Light Source. The molecules were prepared by laser ablation of a platinum tube, followed by reaction with CH4 or N2O and supersonic expansion. These measurements providethe first directly measured ionization energy for PtC, IE(PtC) = 9.45 +- 0.05 eV. The direct measurement also gives greatly improved ionization energies for the platinum oxides, IE(PtO) = 10.0 +- 0.1 eV and IE(PtO2) = 11.35 +- 0.05 eV. The ionization energy connects the dissociation energies of the neutral and cation, leading to greatly improved 0 K bond dissociation energies for the neutrals: D0(Pt-C) = 5.95 +- 0.07 eV, D0(Pt-O)= 4.30 +- 0.12 eV, and D0(OPt-O) = 4.41 +- 0.13 eV, as well as enthalpies of formation for the gas-phase molecules Delta H0 f,0(PtC(g)) = 701 +- 7 kJ/mol, Delta H0f,0(PtO(g)) = 396 +- 12 kJ/mol, and Delta H0f,0(PtO2(g)) = 218 +- 11 kJ/mol. Much of the error in previous Knudsen cell measurements of platinum oxide bond dissociation energies is due to the use of thermodynamic second law extrapolations. Third law values calculated using statistical mechanical thermodynamic functions are in much better agreement with values obtained from ionization energies and ion energetics. These experiments demonstrate that laser ablation production with direct VUV ionization measurements is a versatile tool to measure ionization energies and bond dissociation energies for catalytically interesting species such as metal oxides and carbides.
Date: July 21, 2008
Creator: Citir, Murat; Metz, Ricardo B.; Belau, Leonid & Ahmed, Musahid
Partner: UNT Libraries Government Documents Department
Back to Top of Screen