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    Wyświetlanie 1-5 z 5
    Tytuł:
    Theoretical Study of Positronic Atoms with Adiabatic Separation of Positronic Motion
    Autorzy:
    Strasburger, K.
    Wołcyrz, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/1812552.pdf
    Data publikacji:
    2008-05
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    34.20.Cf
    31.50.Bc
    36.10.Dr
    Opis:
    A modified adiabatic approximation, with the positron treated as a light nucleus and its charge included only partially in the electronic Hamiltonian, was applied to compute the energies and properties of bound states of lithium positride, positronic beryllium and positronic magnesium. The electronic Schrödinger equation was solved with the configuration interaction method. No bound state was obtained for lithium positride, while the dissociation energies of positronic beryllium and positronic magnesium were underestimated by 2.6 and 7 millihartrees, respectively. Consequences for the applicability of the adiabatic approximation to describe positronic systems are discussed.
    Źródło:
    Acta Physica Polonica A; 2008, 113, 5; 1533-1542
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Theoretical studies of molecular structures, infrared spectra, NBO and NLO properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes
    Autorzy:
    Esme, A.
    Sagdinc, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/1058854.pdf
    Data publikacji:
    2016-12
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.E-
    33.20.Ea
    31.50.Bc
    42.65.-k
    Opis:
    The optimized geometrical structures, infrared spectra, molecular electrostatic potential, natural bond orbital and nonlinear optical properties of 5-phenylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (1) and 5-(4-bromophenylazo)-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (2) dyes with a detailed study on the azo-hydrazone tautomerism in the ground state have been investigated by density functional theory using B3LYP functional with 6-31G(d,p) basis set. Vibrational modes are assigned with the help of vibrational energy distribution analysis program. Highest occupied molecular orbital and lowest unoccupied molecular orbital energies of the (1) and (2) compounds with azo and hydrazone forms were calculated with the same method and basis set. Molecular parameters like global hardness (η), global softness (σ) and electronegativity (χ) were calculated with the results obtained from the highest occupied and lowest unoccupied molecular orbital energies. Nonlinear optical parameters (mean polarizability (⟨α⟩), the anisotropy of the polarizability (⟨Δα⟩) and the mean first-order hyperpolarizability (⟨β⟩)) of the title compounds were investigated theoretically. The atomic charges, electronic exchange interaction, and charge delocalization of the molecules have been studied by natural bond orbital analysis.
    Źródło:
    Acta Physica Polonica A; 2016, 130, 6; 1273-1287
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Theoretical Investigation of N-Methyl-N-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra
    Autorzy:
    Günay, N.
    Tamer, Ö.
    Kuzalic, D.
    Avcı, D.
    Atalay, Y.
    Powiązania:
    https://bibliotekanauki.pl/articles/1398702.pdf
    Data publikacji:
    2015-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.A-
    31.15.ae
    31.15.E-
    33.25.+k
    31.50.Bc
    Opis:
    The crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The $\text{}^{1}H$ and $\text{}^{13}C$ nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 3; 701-710
    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
    Tytuł:
    Shaking during ion-atom collisions
    Autorzy:
    Sharma, P.
    Nandi, T.
    Powiązania:
    https://bibliotekanauki.pl/articles/1158707.pdf
    Data publikacji:
    2016-09
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.xp
    34.50.Fa
    25.70.Bc
    Opis:
    The shaking (shakeup and shakeoff) processes accompanying ion-atom collisions are studied using non-relativistic hydrogenic wave functions for the K-, L- and M-shell electrons in the sudden approximation limit. The role of recoil amplitude in the shaking processes is discussed. It is found that the suddenness of collision between projectile and target nuclei plays a more definitive factor in the shaking of the respective atomic system than the recoil of nuclei.
    Źródło:
    Acta Physica Polonica A; 2016, 130, 3; 697-700
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-5 z 5

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