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Wyszukujesz frazę "ionization" wg kryterium: Wszystkie pola

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    Wyświetlanie 1-4 z 4
    Tytuł:
    Theoretical study of the effect the hydroxyl subgroups on the electronic properties of iso-indene molecule
    Autorzy:
    Obayes, Abbas Ibrahim
    Hasan, Nahida B.
    Aboud, Hamed Ibrahem
    Mohammed, Mohammed Ahmed
    Powiązania:
    https://bibliotekanauki.pl/articles/1191969.pdf
    Data publikacji:
    2016
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    DFT
    energy gap
    ionization potential
    hardness and IR-spectrum
    Opis:
    In this work, six molecules model are optimized at B3LYP/6-31G** density functional theory. Electronic properties of iso-indene molecules were investigated depending on the three parameters (B3LYP) by density functional theory method. The best geometry for all molecules were investigated at (6-31G**) basis sets. The total energies, energy gaps, ionization potentials, electron affinities and softness were calculated for the studied molecules. Adding the (OH) ion and Nitrogen, Sulfur atoms to the iso-indene molecules leads to decrease the energy gap and the hardness of the studied molecules. The IR-spectra shows the effect of adding the (OH) ion and Nitrogen, Sulfur atoms in the ring on the vibrations of the reference molecule, the electronic properties and IR spectrum for all molecules were investigated by Gaussian 03 program.
    Źródło:
    World Scientific News; 2016, 50; 49-63
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Effect of the Longitudinal Magnetic Field on the Electrical Breakdown in Argon and Nitrogen Plasma Discharges
    Autorzy:
    Khalaf, Mohammed K.
    Mohammed, Sabri J.
    Majeed, Muataz A.
    Jasim, Hanaa E.
    Powiązania:
    https://bibliotekanauki.pl/articles/1192598.pdf
    Data publikacji:
    2016
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    Paschen curves
    Minimum breakdown voltage
    Townsend coefficient
    Ionization efficiency
    Permanent Magnet
    Opis:
    The electrical breakdown has been studied for low-pressure argon and nitrogen discharges under the influence of a longitudinal magnetic field. Plane-parallel stainless steel electrodes (7.25 cm diameter) separated at the distance d (2.0 cm) were sustained with a dc voltage (0 - 700 V). Permanent magnets was used to produce an uniform magnetic field (B = 855G) parallel to the discharge axis. Paschen curves are obtained and the first Paschen curves, these curves are plotted for fixed values of B = 0 and B = 855 Gauss. The effect of longitudinal magnetic field becomes more significanor to obtain values of η, but it is less for the values of γ, separations (2cm) and different working pressure contributes Townsend discharge regime at a new range of plane-parallel electrode. The results show that by increasing of magnetic field Townsend coefficient and the ionization efficiency of the system significantly enhances.
    Źródło:
    World Scientific News; 2016, 55; 114-125
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The mean ionization potential of DNA and Liquid water
    Autorzy:
    Faris, Bashier S.
    Al-ani, Riayhd K. A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1190192.pdf
    Data publikacji:
    2016
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    Outer and inner shells
    Dielectric formalism
    Energy-loss function (ELF)
    Drude-dielectric function
    Partial Stopping Power Effective Charge (PSPEC)
    properties of the targets (H2O and DNA)
    Opis:
    The Partial Stopping Power Effective Charge (PSPEC) ζ(q), the mean excitation energy I(eV), have been determined in target DNA and H2O in the present work we use the Drude-dielectric formalism to calculate the effects of contribution of inner and outer-electron shell to energy-loss of protons in two targets of high biological interest, namely, H2O and DNA. For a better control and understanding of the effects of radiation damage in living tissues, it is necessary to advance an accurate description of the energy loss from the ion beam to the target. The results show that the charged particles (protons) with energy between 0.05 MeV to 2.5 MeV are very efficient in producing secondary electrons in dry DNA, which are able to produce strand breaks and could be very effective for the biological damage of malignant cells. An effort to study the interaction of energetic ion beams with liquid water H2O at intermediate energies has been carried out recently, since water represents over 80% of the content of the cells of soft tissues. Screening length effects has been taken in the consideration and good agreement is achieved with previous work using Isabel Abril [1] for numerical calculations in the program.
    Źródło:
    World Scientific News; 2016, 44; 50-62
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Experimental and Theoretical Investigation to Study the Molecular Structure, Electronic Properties, UV–Vis Spectra of Coumarin 102
    Autorzy:
    Mohi, Ali T.
    Abood, Tareq H.
    Hadi, Hasan A.
    Karim, Mahmood S.
    Mutlik, Falah A-H.
    Alwan, Tariq J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1178533.pdf
    Data publikacji:
    2017
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    DFT
    Ionization potential
    TDDFT
    electron affinity
    energy gap and UV spectra
    Opis:
    In this work, we study the structure, electronic properties and electronic spectra of Coumarin 102 (C102) dissolved in ethanol as an experimental-theoretical investigation. The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin 102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in Ethanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, dipole moment and electrostatic potential was calculated. were calculated. We find good agreement between experimental data of UV spectrum and TDDFT excitation energies.
    Źródło:
    World Scientific News; 2017, 70, 2; 216-229
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-4 z 4

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