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  • 1970-1974  (2)
  • 1890-1899
  • 1870-1879
  • Atomic, Molecular and Optical Physics  (1)
  • Chemical Engineering  (1)
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Year
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 427-433 
    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 simple equation for the evaluation of resonance integrals from overlap integrals and ionization potentials of the molecular fragments is suggested for molecules-in-molecules π electron calculations. The singlet π → π* transition energies of some benzene derivatives containing donor substituents were calculated. The best results were obtained if in the expression of the resonance integral the first experimental ionization potential of the methyl derivative of the donor groups is used.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 16 (1970), S. 916-924 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The time optimal control problem for jacket cooled continuous flow stirred tank reactor (CSTR) with an exothermic, irreversible, second-order, homogeneous, liquid-phase reaction (the saponification of ethyl acetate) was solved with the maximum principle and phase plane analysis. Both experimental studies and analogue computer simulation studies were conducted.The overall performance of the experimental system agreed very well with the performance of the corresponding system simulated on an analogue computer. However, there were enough differences in the observed and predicted operating states and switching curves to warrant the conclusion that the experimental performance can be significantly improved if experimental results are used to modify the results predicted with computer analysis. These differences were attributed to uncertainties in the model and the values of the model parameters as well as nonrandom (and unforeseen) measurement errors.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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