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  • 1
    Electronic Resource
    Electronic Resource
    The first excited triplet states of the nucleotide bases calculated with different semiempirical SCF schemes (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 79-92 
    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: The π-electron distributions, spin densities, and energies of the first triplets of the nucleotide bases, uracil, thymine, cytosine, adenine, and guanine, were investigated in various semiempirical approximations. Results are presented for calculations using the semiempirical form of the closed-shell SCF configuration interaction method, of the different orbitals for different spins (unrestricted Hartree-Fock) treatment, with and without spin projection, and of the Roothaan's open-shell procedure.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030112
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  • 2
    Electronic Resource
    Electronic Resource
    Mass transfer in a sparged contactor: Part I. Physical mechanisms and controlling parameters (1965)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 11 (1965), S. 73-79 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Studies of the air oxidation of aquoeus sodium sulfite solutions were made in simple bubble contacting columns of 3-, 4-, and 6-in. diameter. Superficial gas rates up to 300 lb./hr.-sq.ft. were used. Contacting action is described in detail, and comparisons with air-water data show the marked influence of small, ionic bubbles. Mass transfer and dynamic gas holdup data are presented, and the former are compared with mass transfer data for bubble-cap trays.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690110118
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  • 3
    Electronic Resource
    Electronic Resource
    Effectiveness factors in a nonisothermal reaction system (1965)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 11 (1965), S. 636-643 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Hydrogenation rates of ethylene on a copper-magnesium oxide catalyst were measured for fine catalyst particles and ½ in. spherical pellets from 60° to 160°C. Experimental effectiveness factors for this exothermic reaction system ranged from 0.2 to 25, depending upon the temperature and density of the catalyst pellets. The activation energy for the particles was 11,800 cal./g. mole (above 120°C.), while E for the pellets decreased to zero at high temperatures. Reasons for this behavior are discussed.The effective thermal conductivity of the catalyst pellets was measured as a function of density and the effective diffusivity was estimated from pore size and pore volume measurements. In principle this information and the rate data for the particles are sufficient to predict effectiveness factors for the pellets. However available prediction methods are based upon first or second order rate equations which do not fit the ethylene hydrogenation reaction.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690110414
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  • 4
    Electronic Resource
    Electronic Resource
    The application of the Geddes fractionation index to crude distillation units (1966)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 12 (1966), S. 432-437 
    Details
    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 degree of separation effected by a fractionator can be measured by a fractionation index n. The index is the equivalent number of theoretical plates, operating at total reflux, which would effect the same component separation as the fractionator.The value of the fractionation index is readily calculated from the Fenske-Underwood equation when component analyses of the feed and products are available.In the case of crude oils, the number of components is so great that resolution in the laboratory is not practicable, and the feed and products are customarily analyzed by high efficiency laboratory fractionators which give their true boiling point characteristics. In this form, the data have been broken down into short fractions which have then been treated as pseudo components in subsequent column calculations.This paper presents a method for treating the product TBP curves as algebraic functions without the necessity for breaking the feed TBP data into arbitrary short fractions. The fractionation index can be derived directly from product TBP data, or the TBP data can be calculated when the fractionation index is known.Data from performance tests on three commercial units have been analyzed. The TBP distillation analyses of the crude oils and the products enabled the fractionation indices pertaining to each section of the fractionators to be evaluated.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690120309
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  • 5
    Electronic Resource
    Electronic Resource
    Photopolymerization studies: I. Polymers from new photoredox catalyst systemPresented at the SPE First Technical Conference on Photopolymers, Ellenville, N. Y., November 5-7, 1967. (1969)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 9 (1969), S. 40-48 
    Details
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: A new photoredox catalyst is described wherein a phenothiazine dye in its excited state oxidizes a catalyst to a free radical. This free radical efficiently initiates the polymerization of metal acrylates giving rise to polymers which are insoluble in the monomer-containing medium. The polymers precipitate as insoluble colloidal particles. Optical transmission measurements are used to follow the polymerization and to calculate the number and size of the polymer particles. The effect of various factors such as the nature of the catalyst and the photooxidant, the pH and the temperature of the medium on photopolymerization are described. It is indicated that this new system may be useful for rapid photographic imaging and display applications.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pen.760090107
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  • 6
    Electronic Resource
    Electronic Resource
    Cluster expansion analysis for delocalized systems (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    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: The general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030202
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  • 7
    Electronic Resource
    Electronic Resource
    Theoretical study of isoelectronic systems: Diazomethane, ketene and allene (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1013-1025 
    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: All-electron SCF-LCAO-MO computations for diazomethane, ketene and allene are presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030620
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  • 8
    Electronic Resource
    Electronic Resource
    An extended Wolfsberg-Helmholz calculation on europium tetraacetylacetonate (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 373-376 
    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
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030311
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  • 9
    Electronic Resource
    Electronic Resource
    Theory of two shells of atomic electrons using non-orthogonal radial orbitals (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 913-930 
    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 theory for handling non-orthogonal radial orbitals of two shells of atomic electrons based on the mathematical apparatus of irreducible tensor operators is presented. The general expressions for one- and two-electron operator matrix elements are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030614
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  • 10
    Electronic Resource
    Electronic Resource
    Influence of resin selectivity on film diffusion-controlled ion exchange (1967)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 13 (1967), S. 449-452 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: An analytic solution of the Nernst-Planck equations is derived which applies to a selective resin when film diffusion controls. The selectivity has a marked effect on the rate of exchange for a wide range of diffusivities. The unit-selectivity solution of Schlögl and Helfferich is included as a special case of the more general solution.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690130312
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