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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Inorganic chemistry 3 (1964), S. 720-726 
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7253-7258 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Absolute optical emission cross sections have been measured for transitions of the N+ ion in the wavelength range 3800–7000 A(ring) originating from 33 terms of the N+(2s22pnl) or N+(2s2p2nl) configurations with n from 3 to 6 produced by electron-impact ionization and dissociation of the N2 molecule. The incident electron energy ranges from threshold to 450 eV. The excitation functions show a broad maximum at about 190 eV. The mechanisms of formation of the excited atomic nitrogen ions near the threshold energy are discussed.
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 258-267 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The use of fractional occupation of energy levels in the self-interaction-corrected local spin density (SIC-LSD) theory of electronic energy structure is studied with reference to calculation of ionization and excitation energies. With the original form of the SIC-LSD energy functional for fractional occupation, the one-electron eigenvalues exhibit nonlinear dependence on the occupation number. A new SIC-LSD density functional for fractional occupation based on the general behavior of the universal functional is proposed. The one-electron eigenvalues derived from this new functional vary quite linearly with the occupation number. This makes it possible to obtain ionization and excitation energies by a simple numerical integration over the occupation number. A one-point integration gives ionization energies that agree on the average with the results on taking the difference in self-consistent-field total energy between the atom and the ion to within 0.4% for the atoms He, Li, Be,...,Ar. Improvement can be made by using a three-point integration over the occupation number. This method is also applied to calculate excitation energies of selected transitions for He through Ar and the results are in good agreement with the corresponding total-energy differences.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 1807-1817 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The self-interaction corrected (SIC) version of the local spin density (LSD) approximation has been applied to the first two rows of the periodic table with particular emphasis on local orbital choice. These are the first SIC–LSD calculations for atomic systems that account for all nonspherical corrections and are based on a rigorous variational theory. The resulting total energies and orbital energies are improved in comparison to experiment and restore a desirable trend which is found in Hartree–Fock theory. We demonstrate that with a proper treatment of the SIC–LSD off-diagonal Lagrange multipliers, the viral theorem is satisfied at self-consistency.
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2466-2477 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Absolute optical emission cross sections have been measured for transitions of the N atom in the wavelength range 3800–7000 A(ring) originating from 51 terms of the N (2p2nl) configurations with n from 4 to 9 produced by electron-impact dissociation of the N2 molecule. The incident electron energy ranges from threshold to 450 eV. The excitation functions show a broad maximum at about 85 eV and a shoulder structure near 35 eV. Near the threshold energy the formation of the excited nitrogen atoms is believed to be largely due to dissociative excitation through the repulsive part of Rydberg states of N2 that converge to the N+2(D 2Πg) ion. An abrupt increase in the slope of the excitation functions at 5 eV above threshold is suggestive of the opening up of higher-energy channels of dissociative excitation. Combining the measured optical emission cross sections with theoretical transition probabilities calculated by a Hartree–Fock procedure with configuration interaction, optical cross sections have been obtained for a number of long-wave infrared emission lines of the N atom excited by electron-impact dissociation of the N2 molecule.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 342-352 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rydberg states (1,3Σg+, 1,3Σu+, 1,3Πg, and 1,3Πu) of N2 that converge to the N2+ (X 2Σg+) ion have been calculated. The core orbitals are taken as those of the free N2+(X 2Σg+) ion. The Rydberg electron wave functions are expanded by one-center basis functions which are solution of an electron moving in a sphericalized potential of the N2+(X 2Σg+) ion. This expansion converges rapidly since the basis functions are already a fairly good representation of the Rydberg states especially for the higher ones. The use of one-center expansion allows us to examine the mixing of the basis functions of different angular-momentum quantum number l in the Rydberg states which is found to be generally small. Energy levels are reported for singlet and triplet Rydberg states of the Σ and Π types (Λ=0,1) with l from 0–9 and n through 11. The Rydberg levels with l≥4 are entirely hydrogenic. For lower l the quantum defect varies significantly with n within a given l series. Also a wide range of quantum defect is found for different states. Transitions among the various Rydberg series produce a very rich spectrum in the long-wave infrared region.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 2688-2699 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The self-interaction corrected version of the local spin density (SIC-LSD) theory for electronic structure of many-electron systems has been applied to the ground state (1Σ+g) and three excited states (3Σ+u, 3Σ+g, and 3Πu) of the lithium molecule. Calculations are performed by using both the symmetry-restricted and symmetry-unrestricted molecular orbitals. To facilitate computation with high accuracy, a special curve-fitting technique is presented. With the Kohn–Sham exchange-only functional, our results are generally in good agreement with those of multiconfiguration self-consistent-field (MCSCF) calculations for the three excited states, but our calculated dissociation energy for the ground state is much lower than the MCSCF and experimental values. Inclusion of the correlation term in the density functional is found to bring the ground-state dissociation energy very close to the experimental value but has little effect on the dissociation energy of the three excited states. Based on an analysis from the standpoint of orbital charge removal energy in a manner similar to the Koopmans theorem in Hartree–Fock theory, the canonical orbitals for SIC-LSD theory are introduced and their physical significance discussed.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 55 (1989), S. 1385-1387 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The effects on a CH4 -H2 discharge plasma due to the addition of water vapor to the feed gas have been studied. Surprisingly it is found that the concentrations of most positive and negative hydrocarbon ions in the discharge are substantially increased. Possible mechanisms for the increase are presented.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 67 (1996), S. 2738-2751 
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: An apparatus for measuring absolute cross sections due to electron-impact excitation out of the metastable levels of rare-gas atoms via the optical method is described with the focus specifically on excitation out of the 2 3S metastable helium level. The metastable helium target (He*) is prepared by charge exchange between 1.6 keV He+ ions and cesium vapor. An electron beam crosses the fast metastable beam target at a right angle and the fluorescence is collected at right angles to both beams. The charge transfer reaction produces He atoms mainly in the n=2 He levels. Because the target contains a negligible ground state He fraction, we can measure excitation cross sections from excitation threshold up to an arbitrarily high energy (keV regime) which represents a major improvement over previous metastable excitation cross sections measurements. The He* target density is extremely small (∼106 atoms/cm3) yielding minuscule signal rates. We describe steps taken to maximize the signal-to-noise ratio. We discuss the implications of using a fast beam target including both the finite flight time of the excited atoms across the light gathering region and the reduction of the cascade contributions to the apparent cross sections. A discussion of the identification and elimination of various systematic effects is also given. To measure absolute cross sections, we explicitly determine the spatial distributions of both the electron and metastable beams, as well as the spatially dependent response of the fluorescence gathering region. We determine the absolute flux of fast metastable atoms using a thermal detector calibrated with a He+ ion beam. As examples, we present absolute cross sections for excitation out of the 2 3S metastable level into the 3 3D and 4 3D levels. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 24 (1992), S. 155-160 
    ISSN: 1434-6079
    Keywords: 34.80.Dp ; 34.50.Fa
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A method for measuring cross sections for electron-impact excitation out of the metastable levels of the He atom is described. A hollow cathode discharge is used to produce an atomic beam consisting of ground-level He atoms and the He(21S) and He(23S) metastable atoms. An electron beam of energy below 20 eV crosses the atomic beam exciting the metastable atoms to higher levels, and the intensity of the radiation emitted by atoms in these higher levels is utilized to determine the cross sections. Because of the very low concentration of metastable atoms in the atomic beam, the emission signal is extremely weak. A number of special techniques have been developed to detect these very low-level signals. Absolute calibration of the cross section is accomplished by referencing the emission signal that resulted from electron excitation out of the metastable level to the emission signal that resulted from the 23S→33P or 21S→31P laser optical absorption.
    Type of Medium: Electronic Resource
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