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    Wyświetlanie 1-7 z 7
    Tytuł:
    Molecular Orbital Studies on Electronic Spectra of Some Substituted Anthraquinone Cation Radicals
    Autorzy:
    Armed, M.
    Khan, Z. H.
    Powiązania:
    https://bibliotekanauki.pl/articles/1933426.pdf
    Data publikacji:
    1995-06
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.20.-d
    Opis:
    Electronic transition energies of radical cations of some hydroxy-substituted anthraquinones are calculated using an open-shell self-consistent field method with limited configuration interaction. The results are analyzed and a correlation diagram is given which provides useful information about the characteristic behaviour of the electronic transitions depending on the positions of the hydroxyl substituents. Also, the first ionization potentials of substituted anthraquinones are calculated using an empirical relation connecting ionization potentials with the lowest-energy non-Koopmans bands for their radical cations. Such information is particularly useful for systems like substituted anthraquinones for which uv photoelectron spectroscopic data are in scarce.
    Źródło:
    Acta Physica Polonica A; 1995, 87, 6; 939-951
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Simple Model Description of Chemical Reactivity and Reaction Pathways
    Autorzy:
    Brocławik, E.
    Powiązania:
    https://bibliotekanauki.pl/articles/1887496.pdf
    Data publikacji:
    1991-05
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.20.-d
    Opis:
    Simple model of preliminary selection of possible reaction pathways for the reaction between multiatomic molecules is proposed. Most probable directions of the attack are estimated from plots of the total energy gradient as a function of mutual orientation of reacting molecules for large intermolecular distances. The method is verified for the oxidation reactions of ethylene and amidogen and also for amidogen interaction with NO. The possibility of the application of the proposed method to catalytic reactions is discussed.
    Źródło:
    Acta Physica Polonica A; 1991, 79, 5; 627-634
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Open-Shell SCF-CI Calculations for Radical Cations of Dihydroxynaphthalenes with C$\text{}_{2v}$ and C$\text{}_{2h}$ Symmetry
    Autorzy:
    Khan, Z. H.
    Powiązania:
    https://bibliotekanauki.pl/articles/1887916.pdf
    Data publikacji:
    1991-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.20.-d
    Opis:
    Electronic spectra of radical cations of dihydroxynaphthalenes with C$\text{}_{2v}$ and C$\text{}_{2h}$ symmetry are calculated using an open-shell SCF method with configuration interaction (CI). The characteristic behaviour of electronic transitions depending on the positions of the hydroxyl substituents is discussed. An interesting aspect of this work is the estimation of the first ionization potentials (IP's) of neutral dihydroxynaphthalenes from the energy of the lowest non-Koopmans state for their radical cations. This method for the prediction of IP's is found to be at least as good as that of the Koopmans' theorem with energy correction due to bond perturbation.
    Źródło:
    Acta Physica Polonica A; 1991, 80, 1; 29-45
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Electronic Spectra of Radical Cations and their Correlation with Photoelectron Spectra. VI. A Reinvestigation of Two-, Three-, and Four-Ring Condensed Aromatics
    Autorzy:
    Khan, Z. H.
    Powiązania:
    https://bibliotekanauki.pl/articles/1924271.pdf
    Data publikacji:
    1992-12
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    33.20.-t
    33.60.-q
    31.20.-d
    Opis:
    Earlier interpretations of the electronic spectra of two-, three-, and four-ring condensed aromatic hydrocarbon radical cations are reexamined in the light of the UV photoelectron spectroscopic data for their neutral precursors and improved open-shell self-consistent field configuration interaction (SCF-CI) calculations. From the electronic transition energies for some 33 aromatic radical cations obtained from electronic absorption spectra (EAS) and those inferred from photoelectron spectra (PES), the following correlation is found between the two types of spectroscopies: E$\text{}_{EAS}$ = (0.23 ± 0.20) + (0.98 ± 0.01)E$\text{}_{PES}$. The slope of this line is very close to unity which shows that the matrix shift on going from the solid phase (electronic spectrum) to the vapour phase (PE spectrum) is almost negligible and that there is no appreciable change in the geometry of the molecules on ionization.
    Źródło:
    Acta Physica Polonica A; 1992, 82, 6; 937-955
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)
    Autorzy:
    Daoud, S.
    Loucif, K.
    Bioud, N.
    Lebgaa, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1419742.pdf
    Data publikacji:
    2012-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    45.10.-b
    62.20.D-
    61.66.-f
    62.20.de
    81.40.Jj
    31.15.E-
    Opis:
    First principles study of structural, elastic properties and anisotropy effect on the mechanical parameters of the zinc-blende boron nitride has been performed using the pseudopotential plane wave method based on density functional theory with the Teter and Pade exchange-correlation functional of the local density approximation. The equilibrium lattice constant, molecular and crystal densities, bond length, the independent elastic constants, bulk modulus and its pressure derivatives, compressibility, shear modulus, internal strain parameter, isotropy factor, compliance constants, the Debye temperature, Young's modulus, Poisson's ratio, the Lamé constants and sound velocity for directions within the important crystallographic planes of this compound are obtained and analyzed in comparison with the available theoretical data reported in the literature.
    Źródło:
    Acta Physica Polonica A; 2012, 122, 1; 109-115
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The Escape of O⁺ and CO⁺ Ions from Mars and Titan Atmospheres by Coulomb Explosion of CO₂²⁺ Molecular Dications
    Autorzy:
    Falcinelli, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/1033346.pdf
    Data publikacji:
    2017-01
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.ag
    31.50.Bc
    33.15.Ta
    33.80.Eh
    37.20.+j
    95.30.Cq
    95.30.Dr
    95.30.Ft
    95.30.Ky
    94.05.Rx
    94.20.Cf
    94.20.D-
    94.20.dv
    94.20.W-
    94.20.wg
    Opis:
    Main properties of multiply charged molecular ions (energetics, structure, stability, lifetime and fragmentation dynamics) are relevant to know and to model the behavior of gaseous plasmas, planetary ionospheres, and astrophysical environments. Experimental measurements of the kinetic energy released of fragment ions produced by the Coulomb explosion of molecular dications (doubly charged molecular species) originating by double photoionization of CO₂ molecules, are reported and discussed. The kinetic energy released, as a function of the UV photon energy in the range of 34-50 eV, is extracted from the electron-ion-ion coincidence spectra recorded by using tunable synchrotron radiation coupled with ion imaging techniques at the GasPhase beam line of ELETTRA Synchrotron Light Laboratory Trieste, Italy. This kind of experiment allows assessing the probability of escape for simple ionic species in the ionosphere of Mars and Titan. The kinetic energy released, measured in the case of O⁺ and CO⁺ fragment ions, are ranging between 1.0-5.0 and 0.4-3.0 eV, respectively. These values are large enough to allow such ionic species in participating in the atmospheric escape from Mars (only O⁺ ions) and Titan (both O⁺ and CO⁺ ions) into space. In the case of Mars, we suggest a possible rationalization for the observed behavior of the O⁺ and CO₂²⁺ ion density profiles by Viking 1 lander and Mariner 6 spacecraft.
    Źródło:
    Acta Physica Polonica A; 2017, 131, 1; 112-116
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-7 z 7

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