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  • 1990-1994  (7)
  • 1
    Electronic Resource
    Electronic Resource
    Determination of the differential structure factor of liquid bromobenzene by anomalous x-ray scattering (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 667-672 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Liquid bromobenzene (C6H5Br) has been studied with differential anomalous scattering to determine the differential structure factor of the Br atoms. The experiments were carried out at beam line W1 at the Hamburger Synchrotronlaboratorium (HASYLAB). The differential structure factor was checked by comparison with the theoretical intramolecular structure factor calculated from well-known data of the intramolecular geometry of C6H5Br. The differential radial distribution function shows a peak at 3.9 A(ring), which can be assigned to Br–Br atom pairs.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458419
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The effect of density variation on the structure of liquid hydrogen chloride. A Monte Carlo study (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 2357-2363 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An intermolecular potential for liquid hydrogen chloride is derived from ab initio calculations and is further refined by using solid state properties. The potential function includes a two-center Lennard-Jones term, a six-center point charge model and many-body polarization forces. Monte Carlo calculations are performed for two densities (ρ=0.85 g/cm3, 0.50 g/cm3) at two temperatures (T=25 °C, 100 °C). The relative importance of the various contributions to the intermolecular potential are elucidated by comparison to neutron diffraction experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459015
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    High-pressure neutron diffraction on liquid sulphur hexafluoride and interpretation by statistical-mechanical theories and computer simulations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 662-671 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: High pressure neutron diffraction measurements of the static structure factor of fluid SF6 are presented. The density of the liquid was varied in a range of ρ=0.85 g cm−3 up to ρ=1.85g cm−3 at the supercritical temperature 398 K. Aspects of the measurements and data evaluation, as far as they are specific for high pressure studies, are discussed. The intramolecular structure parameters are determined. The measurements were interpreted with statistical mechanical calculations (XRISM) as well as reverse Monte Carlo (RMC) calculations. The individual atom pair correlation functions are given and their dependence on density is discussed. An intermolecular potential of (12–6) LJ-type with added point charges is deduced. The density dependent measurements proved to be useful for appraising the intermolecular potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468122
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Structure and intermolecular interactions in fluid ammonia: An investigation by neutron diffraction at high pressure, statistical-mechanical calculations and computer simulations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 672-682 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Neutron scattering experiments on deuterated ammonia were performed in the overcritical region at high pressure. The structure factors and the radial distribution functions were determined at a temperature of 449 K at four densities extending from 0.318 to 0.700 g cm−3. With increasing density the intramolecular structure changes as the covalent bond becomes slightly longer and the angle between D–N–D is getting larger. At the two highest densities a shoulder at about 2.5 A(ring) appears in the radial distribution function which cannot be assigned to a specific atom pair. The experimental radial distribution functions were compared with theoretical results obtained from the site–site-Ornstein–Zernike-(SSOZ) equation in combination with the HNC closure (XRISM). A series of potentials were tested and a site–site Lennard-Jones potential was fitted to the experimental results. The reverse Monte Carlo technique was used to calculate the atom pair correlation and angular distribution functions by minimizing the deviation of the radial distribution function of a configuration from the experimentally determined function. The agreement between SSOZ calculations and simulations are quite good in the overcritical region. The angular distribution functions show no significant features, but with increasing density a parallel orientation of the molecules become more unlikely.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468123
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    EXAFS study of zirconium alkoxides as precursor in the sol-gel process: I. Structure investigation of the pure alkoxides (1994)
    Springer
    Journal of sol gel science and technology 3 (1994), S. 91-99 
    Details
    ISSN: 1573-4846
    Keywords: X-ray absorption ; zirconium alkoxides ; sol-gel process ; precursor
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The properties of materials obtained by sol-gel processing show a certain dependence on the type of metal alkoxide and the solvent. Some authors assumed that these effects are caused by the degree of oligomerization of the metal alkoxides and their solvation. In order to obtain information on the structure and molecular complexity of the metal alkoxide we performed an EXAFS study on primary zirconium alkoxides Zr(OR)4, with OR = n-propoxide and n-butoxide in solution of their parent alcohol. The EXAFS data for zirconium iso-propoxide have been used as a reference, because its solid state structure is known from X-ray analysis. The Zr-Zr correlations which were observed for all investigated systems provide evidence for an oligomeric structure. Because the analysis of the co-ordination spheres around the central Zr-atom revealed different Zr-O bond lengths, some of the formerly postulated structure models can be ruled out. We propose solvated dimers or trimers or mixtures of both species as possible structures of zirconium propoxide and zirconium butoxide in solution of their parent alcohol.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00486715
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Structural studies on an ORMOCER system containing zirconium (1994)
    Springer
    Journal of materials science 29 (1994), S. 1388-1393 
    Details
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract The modified precursor Zr( n OPr)3OOMc (McOOH=methacrylic acid) has been successfully used to synthesize organically modified ceramics (ORMOCERs) via a sol-gel process and via ultraviolet (u.v.) curing. The precursor and the ORMOCERs were investigated by the measurement of X-ray absorption fine structure (XAFS) and by electron microscopy. A model for the structure of the precursor is proposed. In the case of the inorganic synthesis of the ORMOCER, a first indication of a bond of the type Zr-O-Si was found.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00975093
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Chemie (1991)
    Weinheim : Wiley-Blackwell
    Chemie in unserer Zeit 25 (1991), S. vi 
    Details
    ISSN: 0009-2851
    Keywords: Chemistry ; Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ciuz.19910250211
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    Paper (German National Licenses)
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