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    Wyświetlanie 1-14 z 14
    Tytuł:
    CI Calculations of the Ground State Ionization Potential and Electron Affinity of Aluminum
    Autorzy:
    Hussein, Adnan
    Powiązania:
    https://bibliotekanauki.pl/articles/1401866.pdf
    Data publikacji:
    2015-09
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.V-
    Opis:
    Nonrelativistic configuration interaction study for Al⁺, Al and Al¯ are presented, included calculations of ionization potential and electron affinity of the ²P° ground state of Al. CI calculations up to double, triple and quadrupole excitations for Al⁺, Al and Al¯, respectively, where neon fixed core is considered. Appropriate Slater type basis functions were developed suitable to recover both of core-valence and core-core correlation effect. The relativistic effect on both ionization potential and electron affinity are taken into account at the relativistic Hartree-Fock level. The calculated electron affinity is 432.811 meV which is in excellent agreement with experimental value of Sheer et al. 432.83(5) meV, whereas the calculated ionization potential is 5985.764 meV, the latter is in perfect agreement with experimental value of 5985.768 meV.
    Źródło:
    Acta Physica Polonica A; 2015, 128, 3; 268-273
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Energy Levels and Oscillator Strength of Ni XXIII
    Autorzy:
    Hu, F.
    Jiang, G.
    Yang, J.
    Zhang, J.
    Zhao, X.
    Powiązania:
    https://bibliotekanauki.pl/articles/1493444.pdf
    Data publikacji:
    2011-09
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.V-
    31.30.jc
    Opis:
    Energy levels and oscillator strengths have been calculated for the fine-structure transitions among the levels of the $(1s^2) 2s^2 2 p^2,$ $2s2 p^3,$ $2p^4,$ $2s^2 2p3s,$ $2s^2 2p3p,$ and $2s^2 2p3d$ configurations of Ni XXIII using the graspVU and FAC program. The extensive configuration interaction and relativistic effects have been included while generating the wave functions. The results are compared with other recent theoretical estimates, and their accuracy is assessed.
    Źródło:
    Acta Physica Polonica A; 2011, 120, 3; 429-437
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Properties of the $K_{α}$ X-Ray Transitions in Highly Ionized Chlorine
    Autorzy:
    Jiang, C.
    Hu, F.
    Zang, Y.
    Jiang, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1204977.pdf
    Data publikacji:
    2014-08
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.V-
    31.30.jc
    Opis:
    Relativistic configuration interaction calculations with the inclusion of the Breit interaction, quantum electrodynamics and finite nuclear mass corrections have been carried out in the extended optimal level scheme using multi-configuration Dirac-Fock wave functions on the wavelengths, electric dipole transition rates and oscillator strengths of chlorine. Through the use of the active space method, the calculated values are compared with the other available data on He-like and Be-like chlorine and are found to be in very good agreement with them. In this paper we give accurate transition properties from Cl(VIII) through Cl(XVI). These data provide reference value for level lifetime, charge state distribution and average charge of chlorine plasma.
    Źródło:
    Acta Physica Polonica A; 2014, 126, 3; 694-699
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Effect of Linear Absorption on Efficiency of SHG in Layered Structure
    Autorzy:
    Soltanmohammadi, J.
    Jamshidi-Ghaleh, K.
    Masalehdan, H.
    Powiązania:
    https://bibliotekanauki.pl/articles/1399953.pdf
    Data publikacji:
    2013-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    02.30.-f
    31.15.-p
    31.15.V-
    Opis:
    The effect of linear absorptions on conversion efficiency of the fundamental radiation to the second harmonic wave in a layered structure is investigated under intensity constant approximation. Behaviour of the conversion efficiency after each layer, up to third layer, is graphically illustrated.
    Źródło:
    Acta Physica Polonica A; 2013, 123, 2; 401-403
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Energies, Landé Factors, and Lifetimes for Some Excited Levels of Neutral Ytterbium (Z = 70)
    Autorzy:
    Karaçoban, B.
    Özdemır, L.
    Powiązania:
    https://bibliotekanauki.pl/articles/1505337.pdf
    Data publikacji:
    2011-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.ag
    31.15.aj
    31.15.V-
    31.30.-i
    Opis:
    We have calculated relativistic energies, Landé factors, and lifetimes for some excited levels outside the core [Xe] in neutral ytterbium (Yb I, Z=70) using two configuration interaction methods (multiconfiguration Hartree-Fock method within the framework of Breit-Pauli relativistic corrections developed by Fischer, and Cowan's relativistic Hartree-Fock method). Results obtained have been compared with other calculations and experiments.
    Źródło:
    Acta Physica Polonica A; 2011, 119, 3; 342-353
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Energies and Lifetimes of Levels for Doubly Ionized Xenon and Radon
    Autorzy:
    Eser, S.
    Özdemır, L.
    Powiązania:
    https://bibliotekanauki.pl/articles/1030805.pdf
    Data publikacji:
    2018-05
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.ag
    31.15.aj
    31.15.V-
    31.30.-i
    Opis:
    We have reported the energies and radiative lifetimes of levels for doubly ionized xenon (Xe III) and radon (Rn III). The calculations have been performed using the general-purpose relativistic atomic structure package based on fully relativistic multiconfiguration Dirac-Fock method. We have compared the results obtained from this work for (Xe III) with previous works in available literature. For (Rn III), there is no data except a few energy levels. Hence, we have presented new values on the energy levels of (Rn III).
    Źródło:
    Acta Physica Polonica A; 2018, 133, 5; 1324-1333
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Ground States of Helium Atom and Hydrogen Negative Ion in the Presence of Magnetic Field Using Variational Monte Carlo Technique
    Autorzy:
    Doma, S.
    Shaker, M.
    Farag, A.
    El-Gammal, F.
    Powiązania:
    https://bibliotekanauki.pl/articles/1205020.pdf
    Data publikacji:
    2014-08
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.10.+z
    31.15.-p
    31.15.V-
    31.15.xt
    Opis:
    Using variational Monte Carlo method, we calculated the $1^1 0^{+}$ state energies, the derivatives of the total energy and the ionisation energies of the helium atom, and hydrogen negative ion in the presence of magnetic field regime between 0 a.u. and 10 a.u. Our calculations are based on using two types of compact and accurate trial wave functions used before to calculate energies in the absence of magnetic field. Our results are in good agreement with the most recent previous accurate values and also with the exact values.
    Źródło:
    Acta Physica Polonica A; 2014, 126, 3; 700-704
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Energies and Lifetimes for Some Excited Levels in La I
    Autorzy:
    Karaçoban, B.
    Özdemir, L.
    Powiązania:
    https://bibliotekanauki.pl/articles/1812350.pdf
    Data publikacji:
    2008-06
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.ag
    31.15.aj
    31.15.V-
    31.30.-i
    32.70.Cs
    Opis:
    We calculated relativistic energies and Landéfactors for 5d6s², 5d²6s, 5d³, 5d6s7s, 4f6s6p, 5d6s6p, 5d²6p, and 4f5d6s levels in neutral lanthanum (Z=57). We also obtained electric dipole transition energies and lifetimes for some excited levels. The calculations are based upon the multiconfiguration Hartree-Fock method within the framework Breit-Pauli relativistic corrections. Moreover, the results obtained were compared with other calculations and experiments.
    Źródło:
    Acta Physica Polonica A; 2008, 113, 6; 1609-1618
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Electric Dipole Transition Parameters for 5s-5p and 5p-5d Transitions in Doubly Ionized Xenon
    Autorzy:
    Eser, S.
    Özdemir, L.
    Powiązania:
    https://bibliotekanauki.pl/articles/1032593.pdf
    Data publikacji:
    2017-10
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.ag
    32.70.Cs
    31.15.aj
    31.30.-i
    31.15.V-
    Opis:
    Using the general-purpose relativistic atomic structure package based on the fully relativistic multiconfiguration Dirac-Fock method, we have reported the electric dipole transition (E1) parameters such as wavelengths, weighted oscillator strengths, transition rates (or probabilities) and line strengths for 5s-5p and 5p-5d transitions in Xe²⁺. In calculations, the Breit interaction and quantum electrodynamic effects have been included as perturbations. The calculated values for energy levels including valence and core-valence correlation have been compared with other available experimental and theoretical values in literature. Our transition results can provide useful data for, in particular, experimental works in future.
    Źródło:
    Acta Physica Polonica A; 2017, 132, 4; 1284-1289
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Majorana States in Presence of Electron Interactions: Spinful Fractional Josephson Junction with a Quantum Dot
    Autorzy:
    Stefański, P.
    Powiązania:
    https://bibliotekanauki.pl/articles/1029763.pdf
    Data publikacji:
    2018-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    73.63.-b
    73.21.La
    31.15.V-
    74.50.+r
    Opis:
    We consider a fractional Josephson junction mediated by a quantum dot in which the Zeeman field arising from the magnetic fields driving left and right wires into topological phase can be tuned. Both fields, forming an angle Θp, can be rotated in the common plane perpendicular to the spin-orbit field in the wires. For Θp=0 the dot can be regarded as effectively non-interacting due to the large Zeeman splitting, whereas for Θp ≤sssimπ electron interactions are switched on the dot, affecting Majorana states. The tunnel electrode, weakly coupled to the dot from the top, allows to probe their density of states via conductance measurement. We show that electron interactions renormalize Majorana peak and introduce characteristic asymmetry in the gate voltage dependence of the transverse zero-bias conductance through the dot.
    Źródło:
    Acta Physica Polonica A; 2018, 133, 3; 362-365
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    First Order Hyperpolarizabilities, NPA and Fukui Functions of Cyclohexanone by Density Functional Theory Method
    Autorzy:
    Gangadharan, Rubarani
    Sampath Krishnan, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/1398896.pdf
    Data publikacji:
    2015-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    61.30.-v
    78.30.Jw
    31.15.Ew
    Opis:
    The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δα) and first order hyperpolarizability ($β_\text{tot}$) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at different temperatures.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 3; 748-752
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
    Autorzy:
    Merkel, K.
    Kocot, A.
    Wrzalik, R.
    Orgasińska, B.
    Powiązania:
    https://bibliotekanauki.pl/articles/2014386.pdf
    Data publikacji:
    2000-11
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    61.30.-v
    31.15.Ew
    78.30.Jw
    Opis:
    Density functional theory, B3-LYP with the 6-31G$\text{}^{*}$ basis set was applied to study the structures and vibrational infrared spectra of triphenylene and the hexasubstituted triphenylene derivatives. The calculated force fields were scaled using the scaled quantum mechanical force field method. The predicted vibrational frequencies were compared with the experimental IR spectra (500-4000cm$\text{}^{-1}$). The spectra were interpreted and vibrational assignments were reported. This study shows that the scaled density functional force field approach enables, through the transferability of scale factors, good interpretation of vibrational spectra of large molecules.
    Źródło:
    Acta Physica Polonica A; 2000, 98, 5; 525-531
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The Effect of the Electron Temperature on Incompressible Strips in Quantum Hall Regime
    Autorzy:
    Boz Yurdaşan, N.
    Siddiki, A.
    Sökmen, İ.
    Powiązania:
    https://bibliotekanauki.pl/articles/1399821.pdf
    Data publikacji:
    2013-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    73.43.-f
    73.43.Cd
    44.30.+v
    31.15.B-
    Opis:
    We used a theory of thermo-hydrodynamics in quantum Hall system observed on a two-dimensional system in high magnetic fields at low temperatures, to investigate the electron temperature in the linear response regime. The variation of electron temperature exhibits an antisymmetric distribution of the incompressible strips. According to this result, we obtain effects of the electron temperature on the current density distribution using a Thomas-Fermi-Poisson approximation. We observe that incompressible strips change with increasing and/or decreasing the electron temperature with regard to the lattice temperature.
    Źródło:
    Acta Physica Polonica A; 2013, 123, 2; 314-316
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Structure of Free Radical inγ-Irradiated 21-Hydroxyprogesterone (Deoxycorticosterone) Single Crystals. ESR/ENDOR and DFT Studies
    Autorzy:
    Szyczewski, A.
    Pietrzak, J.
    Möbius, K.
    Powiązania:
    https://bibliotekanauki.pl/articles/2043407.pdf
    Data publikacji:
    2005-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    76.30.-v
    76.70.-r
    78.70.-g
    31.15.Ew
    Opis:
    Single crystals of 21-hydroxyprogesterone have been γ-irradiated at 295 K and studied using X-band ESR and ENDOR. The structure of the one type radical has been determined on the basis of an analysis of the angular variation of the spectra. This radical is formed by abstraction of the hydrogen atom from the C(6) carbon, while the unpaired electron is delocalised onto the system O(3), C(3), C(4), C(5), C(6). Hyperfine splitting constants and unpaired electron density distribution have been calculated for the proposed radical structure by using the Gaussian98 set of programs. The results are in very good agreement with the experimental data. The effect of the hydrogen bond and biological activity on the anisotropy of α-hyperfine splitting tensor have also been discussed.
    Źródło:
    Acta Physica Polonica A; 2005, 108, 1; 119-126
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-14 z 14

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