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  • Computational Chemistry and Molecular Modeling  (2)
  • Physics  (1)
  • Organic Chemistry
  • Wiley-Blackwell  (3)
  • American Chemical Society
  • Macmillian Magazines Ltd.
  • 1980-1984  (3)
  • 1982  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Calculation of periodic molecular systems with perturbed periodicity within the PCILO framework. I. Method (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 711-716 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method within the PCILO framework for the study of periodic molecular systems involving impurities is described regarding a one-dimensional chain. The calculation of the whole system is reduced to the calculation of subsystem pairs only. By use of the first-neighbor approximation only one or two subsystem pairs must be considered for subsystems with identical or differing surroundings, respectively. The procedure described yields the ground state energies and charge distributions of the subsystems.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210405
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Fluorescence depolarization in polymers: The microviscosity of bulk polybutadiene and of solutions in cyclohexane (1982)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 20 (1982), S. 953-959 
    Details
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The reorientational relaxation of 9-cyananthracene fluorescent label molecules has been measured in bulk polybutadiene and solutions with cyclohexane by a fluorescent depolarization technique. The procedure adopted consists in the incorporation of an Arrhenius temperature dependence of the orientational relaxation time in the Perrin equation, thus obviating the necessity of an independent determination of the intrinsic polarization ratio P0 and enabling one to obtain the preexponential factors and the activation energies of the reorientational relaxation times. The most noteworthy result in our view is the validity of the Arrhenius equation for the effective microviscosity as opposed to the validity of the Fulcher-Vogel-Tamann equation with a glass point of T0 = 136 K for the shear viscosity of a polymer solution (90%).
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1982.180200603
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  • 3
    Electronic Resource
    Electronic Resource
    An improved description of lone pairs by a modified PCILO method (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 507-511 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The inadequate description of molecular systems involving lone pairs by the original PCILO method is analyzed on some examples. A modified PCILO version for the lone-pair description is proposed. The success of this method is represented in the same examples.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540030408
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