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  • 1
    Electronic Resource
    Electronic Resource
    A theoretical investigation of the UV spectrum of ethyl radical (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 3995-4000 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio multiconfiguration self-consistent field and configuration interaction calculations show that the ethyl radical when vertically excited from its ground state to the lowest 3p Rydberg state dissociates without a barrier to ground state methyl radical and 1B1 methylene, which accounts for the continuous nature of the ethyl spectrum. It is also shown that the 3p Rydberg states of ethyl are lower in energy in the nonclassical (hydrogen bridged) equilibrium structure of the ethyl cation than in the classical ground state ethyl radical equilibrium structure or at their respective adiabatic dissociation limits. This suggests the equilibrium structures of the 3p Rydberg states are nonclassical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449113
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  • 2
    Electronic Resource
    Electronic Resource
    The H3 potential surface revisited (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 1050-1051 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: New ab initio configuration interaction (CI) calculations have been performed to investigate the accuracy of the best analytical H3 potential surface, the so-called LSTH surface, for the description of the H+H2 (v=1) reaction. The suty is motivated by the discrepancies between experimental and theoretical total rate constants for the H+H2 (v=1) and D+H2 (v=1) reactions and also between the experimental and theoretical rotational distributions in the HD (v=1,2) product of the D+H2 (v=1) reaction. The errors in the LSTH surface are found to be too small rate constants that are obtained in most of the theoretical calculations. Also for the high lying linear parts of the potential surface the errors are very small, but it is harder to asses the effects of these small errors on the rotational distributions of the product HD (v=1,2). (AIP)
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448527
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  • 3
    Electronic Resource
    Electronic Resource
    A systematic approach to transition moment calculations (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6870-6877 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Extensive configuration interaction (CI) and multiconfiguration self-consistent-field (MCSCF) calculations on the A–X transitions of CH and CH+ are reported, which show how the transition dipole matrix element between two electronic states of a molecule can be determined accurately and systematically by a sequence of ab initio calculations. Two different computational approaches are investigated: one uses different orbitals for the two states involved and the other uses the same orbitals for both states. Both methods are shown to converge rapidly when the active orbital space is increased in such a way that all orbitals of similar importance are included at the same time. It is also shown that natural orbital occupation numbers from second-order CI calculations using a valence active orbital space provide an useful guide to the relative importance of natural orbitals; all orbitals of comparable occupation numbers must be included together.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455361
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  • 4
    Electronic Resource
    Electronic Resource
    Real-time video imaging of synchrotron X-ray topographs: Moving multiple diffraction stripes
    Amsterdam : Elsevier
    Nuclear Instruments and Methods In Physics Research 208 (1983), S. 697-700 
    Details
    ISSN: 0167-5087
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0167-5087(83)91206-1
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  • 5
    Electronic Resource
    Electronic Resource
    Complex XRD microstructural studies of hard coatings applied to PVD-deposited TiN films Part I. Problems and methods
    Amsterdam : Elsevier
    Thin Solid Films 247 (1994), S. 64-78 
    Details
    ISSN: 0040-6090
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0040-6090(94)90477-4
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  • 6
    Electronic Resource
    Electronic Resource
    X-ray diffraction study of microstructure in ZnS thin films grown from zinc acetate by atomic layer epitaxy
    Amsterdam : Elsevier
    Thin Solid Films 124 (1985), S. 317-321 
    Details
    ISSN: 0040-6090
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0040-6090(85)90282-2
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  • 7
    Electronic Resource
    Electronic Resource
    Thermal decomposition of potassium cobalt hexacyanoferrate(II)
    Amsterdam : Elsevier
    Thermochimica Acta 160 (1990), S. 343-347 
    Details
    ISSN: 0040-6031
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0040-6031(90)80275-4
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  • 8
    Electronic Resource
    Electronic Resource
    Amorphous Mo–N and Mo–Si–N films in microelectromechanical systems (2005)
    PO Box 1354, 9600 Garsington Road, Oxford OX4 2XG, UK. : Blackwell Science Ltd
    Fatigue & fracture of engineering materials & structures 28 (2005), S. 0 
    Details
    ISSN: 1460-2695
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Micromachining based on metallic structural material possesses several inherent advantages. Metallic thin films can be deposited at room temperature by various means. In microelectromechanical systems they can thus be fabricated on top of polymeric sacrificial materials. The sacrificial layer is finally removed in oxygen plasma either before or after wafer dicing with no need for wet processing. However, in metallic micromachining, it is not trivial to find materials and processes producing structural layers with well-controlled and uniform mechanical characteristics. Amorphous alloys Mo–N and Mo–Si–N are investigated in this study for the purpose, showing properties superior to polycrystalline metals for microelectromechanical devices and systems applications.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1460-2695.2005.00887.x
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  • 9
    Electronic Resource
    Electronic Resource
    A texture correction for quantitative X-ray powder diffraction analysis of cellulose (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 21 (1988), S. 393-397 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A practical method to correct X-ray powder diffraction patterns for the effects of preferred orientation in the case of monoclinic crystals is presented. The method is based on the use of symmetrized harmonics to describe the preferred orientation. To obtain a texture-free result the diffraction pattern must be measured both in symmetrical transmission and in symmetrical reflection modes using a spinning sample. The method is tested by measuring pole figures for a cellulose powder sample. The analysis of the results shows that by averaging the measured intensities properly the effect of texture can be diminished by one order of magnitude. This accuracy is sufficient for applying the method, for example, in quantitative determination of crystallinity of cellulose.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889888003371
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  • 10
    Electronic Resource
    Electronic Resource
    X-ray diffraction study of Nd2CuO4 single crystals at 20 K (1996)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 93-99 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Single crystals of Nd2CuO4, a parent compound for the electron-doped high-Tc superconductors, have been studied using X-ray diffraction data collected at 20 K. Structure refinements indicated that the specimen was nonstoichiometric, with the approximate formula Nd1.89CuO3.85. Difference Fourier maps showed significant residual peaks around the Cu and Nd atoms. The residual density around the Cu atom had features characteristic of the valence state +2. Part of the nonspherical effects observed around the Nd atom could be described using the Gram–Charlier series expansion of the Gaussian density function, indicating either static or dynamic displacements of this atom, while part of the residual density was attributed to bonding effects. The bonding of the O(1) atom, located in the plane of the Cu atoms, was found to be different from the bonding of the O(2) atom, situated between the Cu—O(1) layers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768195009967
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