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    Wyświetlanie 1-13 z 13
    Tytuł:
    Calculations of Transition Probabilities for Some Excited Levels of Na I
    Autorzy:
    Çelik, G.
    Ateş, Ş.
    Powiązania:
    https://bibliotekanauki.pl/articles/1812351.pdf
    Data publikacji:
    2008-06
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.10.+z
    Opis:
    Transition probabilities are calculated for individual and multiplet lines between some excited states in neutral sodium by using the weakest bound electron potential model theory. In the determination of parameters required for calculation of transition probabilities, we employed numerical non-relativistic Hartree-Fock wave functions for expectation values of radii in all levels. The necessary energy values were taken from experimental energy data in the literature. The obtained results were compared with accepted values taken from National Institute of Standards and Technology data and multi-configurational Hartree-Fock results given by Fischer. A good agreement was observed in related excited states.
    Źródło:
    Acta Physica Polonica A; 2008, 113, 6; 1619-1627
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Rigid and Relaxed Diagonal Orbital Hardnesses of the Valence Shell of Transition Metal Ions from Xα Calculations
    Autorzy:
    Antonova, T.
    Neshev, N.
    Proinov, E. I.
    Nalewajski, R. F.
    Powiązania:
    https://bibliotekanauki.pl/articles/1887682.pdf
    Data publikacji:
    1991-06
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.10.+z
    Opis:
    Valence shell diagonal hardnesses (electron repulsion) parameters are reported for the first- and second-row transition metal ions, determined via finite differences from the Xα eigenvalues for alternative configurations and charges. Both rigid (unrelaxed orbitals) and orbitally relaxed hardnesses have been calculated. The relaxed parameters provide a convenient basis for generating a realistic hardness tensor of catalytic systems involving transition metals at the atoms-in-molecules (AIM) oxidation state and configurations, thus facilitating the charge-sensitivity-analysis of chemisorption systems both at the AIM and orbital resolutions. The observed trends in the orbital relaxation effects are briefly discussed.
    Źródło:
    Acta Physica Polonica A; 1991, 79, 6; 805-815
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Oscillator Strengths of the 1s2s$\text{}^{1}$S$\text{}^{e}$ → 1s2p$\text{}^{1}$P$\text{}^{0}$ Transition in He
    Autorzy:
    Tiwary, S. N.
    Kumar, P.
    Powiązania:
    https://bibliotekanauki.pl/articles/1887915.pdf
    Data publikacji:
    1991-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.10.+z
    Opis:
    The paper presents configuration interaction (CI) calculations of both the length and velocity forms of the oscillator strengths for 1s2s$\text{}^{1}$S$\text{}^{e}$ → 1s2p$\text{}^{1}$P$\text{}^{0}$ transition in the He atom. For the first time the agreement between the length and velocity values to within about 0.045% has been achieved.
    Źródło:
    Acta Physica Polonica A; 1991, 80, 1; 23-28
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Quantum Mechanical Studies of Bond and Molecular Polarizabilities of Gas-Phase Metal Halides
    Autorzy:
    Pandey, A. N.
    Bigotto, A.
    Gulati, R. K.
    Powiązania:
    https://bibliotekanauki.pl/articles/1891514.pdf
    Data publikacji:
    1991-10
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.10.+z
    31.90.+s
    Opis:
    The bond and molecular polarizabilities are studied for the gas-phase metal halides using delta-function potential model of chemical binding on the basis of quantum mechanical approach. The applicability of the model is demonstrated. The contribution of the polarity corrections for the metal halides is thoroughly investigated and it has been found that it plays a significant role for fluorides. Our polarizability calculations resolve the discrepancy about the conformation of the barium dichloride and mercury dichloride and favour the nonlinear structure. Due to lack of experimental results for most of halides of transition metals, the decision whether to incorporate polarity corrections or not remains uncertain at this stage: we must await measurements of more experimental values before we reach any final conclusion. The ionic bond orders have been used for the first time to investigate polarizabilities of monomers and dimers of alkali halides. The results for dimers reveal that polarity contribution is essential for the lithium halides dimers and not for other dimers. The computed results will be asset for the interpretation of experimental measurements.
    Źródło:
    Acta Physica Polonica A; 1991, 80, 4; 503-520
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Jahn-Teller Center as Quasiparticle of Fractional Statistics
    Autorzy:
    Sobolewski, A. I.
    Powiązania:
    https://bibliotekanauki.pl/articles/1933566.pdf
    Data publikacji:
    1995-08
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.20.Hr
    31.10.+z
    Opis:
    Arguments are presented towards the identification of a molecular center undergoing a linear E⊗e Jahn-Teller effect as a quasiparticle of fractional statistics. The relevance of Jahn-Teller quasiparticles for the description of the type-II superconductivity is briefly discussed.
    Źródło:
    Acta Physica Polonica A; 1995, 88, 2; 305-313
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Investigation of Relations between Atomic Number and Composition Weight Ratio in PZT and SMA and Prediction of Mechanical Behavior
    Autorzy:
    Monfared, V.
    Khalili, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/1493420.pdf
    Data publikacji:
    2011-09
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.15.-p
    31.10.+z
    32.10.-f
    Opis:
    In this paper there is presented the mechanical behavior of the one lead-zirconate-titanate by its atomic number and its certain mechanical behavior is simulated by the mathematical modeling and ABAQUS software for smart materials, as well as prediction of mechanical behaviors. Also in this smart material (Pb-Zr-Ti) the grain size according to molar ratio is studied. This mechanical behavior is modeled by the exponential and polynomial formula from one to ten degree. Next there are defined the new relations for mechanical behavior and composition weight ratio, between composed elements for triplex lead-zirconate-titanate and dual smart materials. Triplex lead-zirconate-titanate has been selected as main and important material for the development of smart structures. In addition, the relation between atomic number and weight ratio in one smart material (Ni-Ti) is investigated briefly. In this work, change of resistance and voltage, pressure, grain size, molar ratio, residual stress, content of zirconate and the other mechanical properties are studied.
    Źródło:
    Acta Physica Polonica A; 2011, 120, 3; 424-428
    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:
    Racah Recoupling Matrices for System of Two Free Electrons Confined To Single Star
    Autorzy:
    Lulek, T.
    Kłos, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1945688.pdf
    Data publikacji:
    1996-09
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    02.20.-a
    31.10.+z
    75.10.Lp
    75.20.-g
    Opis:
    Racah-Wigner type of calculus is adapted to the system of two free electrons in a cubic box, confined to a single star p00 of quasimomentum. Various coupling schemes (LS-like, jj-like, and transitive) have been reviewed in analogy to the case of a free atom. Racah recoupling matrices are calculated explicitly, and their quantum-mechanical meaning is exposed in terms of octahedral multipoles.
    Źródło:
    Acta Physica Polonica A; 1996, 90, 3; 483-490
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Structural and Spectral Properties of 1,2-dihydroxy-9,10-anthraquinone Dye Sensitizer for Solar Cell Applications
    Autorzy:
    Ranjitha, S.
    Aroulmoji, V.
    Mohr, T.
    Anbarasan, P.
    Rajarajan, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1205296.pdf
    Data publikacji:
    2014-08
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    88.40.H-
    31.10.+Z
    71.15.Mb
    31.15.ae
    Opis:
    The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of natural dye sensitizer alizarin from madder fruit was studied based on density functional theory using the hybrid functional B3LYP. Features of the electronic absorption spectra in the visible and near-UV regions were assigned based on time-dependent density function theory calculations. The calculated results suggest three excited states with the lowest excited energies in 1,2-dihydroxy-9,10-anthraquinone and it was due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor $TiO_2$ electrode and dye sensitizer 1,2-dihydroxy-9,10-anthraquinone is due to an electron injection process from excited dye to the semiconductor conduction band. The importance of hydroxyl group in geometries, electronic structures and spectral properties were reported.
    Źródło:
    Acta Physica Polonica A; 2014, 126, 3; 833-839
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    DFT and TD-DFT Calculations of Some Metal Free Phthalonitrile Derivatives for Enhancement of the Dye Sensitized Solar Cells
    Autorzy:
    Anbarasan, P.
    Senthil Kumar, P.
    Vasudevan, K.
    Moorthy Babu, S.
    Aroulmoji, V.
    Powiązania:
    https://bibliotekanauki.pl/articles/1505357.pdf
    Data publikacji:
    2011-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    78.66.Qn
    31.10.+z
    71.15.Mb
    32.30.-r
    Opis:
    The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizers 3,4-pyridinedicarbonitrile, 3-aminophthalonitrile, 4-aminophthalonitrile and 4-methylphthalonitrile were studied based on density functional theory using the hybrid functional B3LYP. Ultraviolet-visible spectra were investigated by time dependent density functional theory. The features of electronic absorption spectra in the visible and near-UV regions were assigned based on time dependent density functional theory calculations. The absorption bands are assigned to π → π* transitions. Calculated results suggest that the three lowest energy excited states of 3,4-pyridinedicarbonitrile, 3-aminophthalonitrile, 4-aminophthalonitrile and 4-methylphthalonitrile are due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor $TiO_2$ electrode and dye sensitizers 3,4-pyridinedicarbonitrile, 3-aminophthalonitrile, 4-aminophthalonitrile and 4-methylphthalonitrile is due to an electron injection process from excited dyes to the semiconductor's conduction band. The role of amide and methyl groups in phthalonitrile in geometries, electronic structures, and spectral properties were analyzed in a comparative study of 3,4-pyridinedicarbonitrile, 3-aminophthalonitrile, 4-aminophthalonitrile and 4-methylphthalonitrile for the improvement of dye sensitized solar cells.
    Źródło:
    Acta Physica Polonica A; 2011, 119, 3; 395-404
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Problems associated with transferring of engineering to small scale - towards theoretical nanotechnology
    Autorzy:
    Kaczmarek, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1058811.pdf
    Data publikacji:
    2016-12
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.10.+z
    12.60.-i
    12.90.+b
    14.80.-j
    87.10.-e
    Opis:
    This paper is seen as a review of attempts carried out by author in order to indicate problems related to transferring of engineering to smaller scales having in mind theoretical aspects. Two main problems are indicated. The first one is associated with question what kind of theory is appropriate for realization of design of devices and processes related to smaller scales including nanoscale. The second problem is related to determination of source of precision which is necessary for realization of the design. Solution of both problems needs elaboration of appropriate theories. One indicates that unified mechanics of materials based on collection of dynamical systems with dimensional reduction is appropriate for future realization of the design process. This is multi-scale description which unifies discrete models related to atomic scale, including molecular dynamics, and more averaged continuum descriptions. In order to determine corresponding source of precision for small scale processes the vacuum medium mechanics is introduced. Within vacuum medium mechanics we are able to determine attractor, expressed on the most fundamental elementary particle level, and responsible for self-organization manifested in molecular processes. Vacuum medium mechanics is considered as fundamental theory. Therefore we should estimate to what degree such a theory is stable with respect to large set of experimental results. In particular one investigates consequences of vacuum medium mechanics for theoretical biology. One accentuates that mechanisms of biological evolution and source of precision for nanotechnology expressed by means of vacuum medium mechanics are interrelated. Theoretical biology and nanotechnology should be described in consistent way in order to cooperate in a future. Both theories: unified mechanics of materials and vacuum medium mechanics are seen as basis for further development of theoretical nanotechnology.
    Źródło:
    Acta Physica Polonica A; 2016, 130, 6; 1295-1323
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Application of the Electron Theory of Sintering to the Ferrite Systems
    Autorzy:
    Kopayev, A.
    Bushkova, V.
    Powiązania:
    https://bibliotekanauki.pl/articles/1549694.pdf
    Data publikacji:
    2010-01
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    31.10.+z
    36.20.Hb
    66.30.-h
    77.84.Bw
    81.20.Ev
    85.70.Ge
    Opis:
    The compositions of magnesium-zinc ferrites $(Mg_{0.56}Zn_{0.44})_{1-y}Fe_{2 + 2y/3}O_{4}$, where y = -0.05, 0, +0.05 were sintered at temperatures 1230 and 1280°C. The analysis of the kinetics of sintering was carried out by using the Ivensen model. It was shown that at decrease of y the sintering rate increases. The analysis of the electronic configurations of the cations in the ferrite composition showed the possibility of applying the Samsonov electronic theory of sintering powders to them. Magnetic permeability of the studied chemical compositions increases with increase of the density of ferrites as well as with the temperature and the time of isothermal soaking.
    Źródło:
    Acta Physica Polonica A; 2010, 117, 1; 30-33
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Quadrupole Interactions and Anisotropic Magnetic Quenching of Positronium in Oriented Crystals
    Autorzy:
    Bondarev, I. V.
    Kuten, S. A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1933475.pdf
    Data publikacji:
    1995-07
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.60.+z
    78.70.Βj
    36.10.Dr
    31.30.Gs
    Opis:
    The quadrupole interaction of positronium in noncubic defectless crystals has been investigated theoretically. It is shown to lead to the weak anisotropy of positronium magnetic quenching. The temperature dependence of the quadrupole coupling constant and the estimations of the magnitude of the anisotropy are obtained for delocalized positronium in crystalline quartz. The significant magnitude of the anisotropy is predicted for "anomalous" positronium in oriented crystalline polymeric structures.
    Źródło:
    Acta Physica Polonica A; 1995, 88, 1; 83-90
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-13 z 13

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