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  • Atomic, Molecular and Optical Physics  (17)
  • Physical Chemistry  (14)
  • Wiley-Blackwell  (31)
  • Cambridge University Press
  • 1980-1984  (31)
  • 1940-1944
  • 1984  (31)
Collection
Keywords
Publisher
  • Wiley-Blackwell  (31)
  • Cambridge University Press
Years
  • 1980-1984  (31)
  • 1940-1944
Year
  • 1
    Electronic Resource
    Electronic Resource
    Basic hydrolysis of glyceryl nitrate esters. III. Trinitroglycerin (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 16 (1984), S. 1027-1051 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Kinetics of the basic hydrolysis of glyceryl trinitrate (TNG) were investigated in CO2-free aqueous calcium hydroxide solutions. The hydrolysis reactions were carried out in a temperature controlled reactor vessel with provision for continuous N2 sparging of the reaction mixture. TNG hydrolyzed via second-order reaction at 25°C, 18°C, and 10°C. The activation energy of the hydrolysis reaction of TNG was calculated from the kinetic data and found to be equal to 27.53 kcal/mol. The major products of the hydrolysis of TNG in solution of calcium hydroxide were calcium nitrate and calcium nitrite, accounting for approximately 50% of the degradation products. The minor identified products such as calcium oxalate and nitrate esters amounted to approximatey 6% of the products. The remaining 30% of the isolated products was a mixture of calcium formate, a nitrate ester, and unidentified volatiles, polymerlike substances, and other organic residue.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550160808
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  • 2
    Electronic Resource
    Electronic Resource
    Thermal decomposition of methyl nitrite in shock waves studied by laser probing (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 16 (1984), S. 1139-1150 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The unimolecular decomposition of methyl nitrite in the temperature range 680-955 K and pressure range 0.64 to 2.0 atm has been studied in shock-tube experiments employing real-time absorption of CW CO laser radiation by the NO product. Computer kinetic modeling using a set of 23 reactions shows that NO product is relatively unreactive. Its initial rate of production can be used to yield directly the unimolecular rate constant, which in the fall-off region, can be represented by the second-order rate coefficient in the Arrhenius form: \documentclass{article}\pagestyle{empty}\begin{document}$$k_1 = 10^{17.90 \pm 0.21} \exp (- 17200 \pm 400/T){\rm cm}^{\rm 3} {\rm mol}^{ - 1} {\rm s}^{ - 1}$$\end{document} A RRKM model calculation, assuming a loose CH3ONO≠ complex with two degrees of free internal rotation, gives good agreement with the experimental rate constants.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550160909
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  • 3
    Electronic Resource
    Electronic Resource
    Basic hydrolysis of glyceryl nitrate esters. II. 1,2-glyceryl and 1, 3-glyceryl dinitrate esters (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 16 (1984), S. 1009-1026 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Kinetics of the basic hydrolysis of 1,2-glyceryl dinitrate (1,2-DNG) and 1,3-glyceryl dinitrate (1,3-DNG) esters were investigated in CO2-free aqueous calcium hydroxide solutions. The hydrolysis reactions were carried out in a temperature controlled reactor vessel with provision for continuous N2 sparging of the reaction mixture. Both glyceryl dinitrate esters hydrolyzed via second-order reaction at 25°C. 1,2-DNG in basic solutions isomerized to 1,3-DNG which subsequently hydrolyzed to yield products. The main hydrolysis product of 1,3-DNG was identified as glycidyl nitrate. Other products formed during the basic hydrolysis of DNGs were nitrites and nitrates.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550160807
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  • 4
    Electronic Resource
    Electronic Resource
    Yields of singlet nitrenes from halogen atom - azide molecule reactions (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 16 (1984), S. 977-993 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Chemiluminescence from the a1Δ and b1Σ+ excited electronic states of nitrogen halide diatomics is observed when HN3 is allowed to react with mixtures of halogen atoms in a discharge-flow apparatus. Excited NF (a1Δ) is produced by the F + HN3 reaction, and NCl (a1Δ, b1Σ+) and NBr (a1Δ, b1Σ+) are produced by the F, Cl, + HN3 and F, Br + HN3 reactions, respectively. In the low-density limit, the yield of NF(a1Δ) was found to be near unity. The yields of the b1Σ+ states of NCl and NBr were determined to have a lower limit of ca. 10%. A number of results from these experiments, including direct observation of N3 radicals in the flow, support a hypothetical mechanism in which N3 acts as an intermediate. A second possible mechanism proceeding via an HNF intermediate cannot be ruled out.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550160805
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  • 5
    Electronic Resource
    Electronic Resource
    A model for the origin of biological information (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 73-86 
    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: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260710
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  • 6
    Electronic Resource
    Electronic Resource
    The Leu5 gramicidin a analog: Molecular mechanics calculations and analysis of single channel steps related to multiplicity of conducting states (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 315-326 
    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: Single-channel studies have shown that there exist a multiplicity of conducting states in Gramicidin A (GA). In an earlier work presented at this symposium, it was proposed that such a multiplicity may be expected from different long-lived side-chain distributions available for the channel molecule. In order to test this hypothesis, Leu5-Gramicidin A was synthesized and the effect of replacing the L · Ala5 residue by L · Leu5 was analyzed. First, molecular mechanics calculations on Leu5-Gramicidin A are presented. Then the single-channel conductance sweeps obtained for Leu5-GA are automatically analyzed in the computer using specifically developed algorithms. The results show a dramatic decrease in the multiplicity of states due to the Leu5 substitution. This experimental result is discussed in the light of structural concepts emerging from molecular mechanics calculations.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260733
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  • 7
    Electronic Resource
    Electronic Resource
    Unitary group approach to the many-electron problem. I. Matrix element evaluation and shift operators (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 553-601 
    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: This is the first paper in a series of three directed toward the evaluation of spin-dependent Hamiltonians directly in the spin-orbit basis. In this paper we present a new and complete derivation of the matrix elements of the U(n) generators in the electronic Gel'fand basis. The approach employed differs from previous treatments in that the matrix elements of nonelementary generators are obtained directly. A general matrix element formula is derived which explicitly demonstrates the segment level formalism obtained previously by Shavitt using different methods. A simple relationship between the matrix elements of raising and lowering generators is determined which indicates that in CI calculations, only the matrix elements of raising generators need be calculated. Some results on the matrix elements of products of two generators are also presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250311
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  • 8
    Electronic Resource
    Electronic Resource
    Unitary group approach to the many-electron problem. II. Adjoint tensor operators for U(n) (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 603-633 
    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: In this paper we present a derivation of the U(n) adjoint coupling coefficients for the representations appropriate to many-electron systems. Since the states of a many-fermion system are to comprise the totally antisymmetric Nth rank tensor representation of U(2n), the work of this paper enables the matrix elements of the U(2n) generators to be evaluated directly in the U(n) × U(2) (i.e., spin orbit) basis using their transformation properties as adjoint tensor operators. A connection between the adjoint coupling coefficients, as derived in this paper, and the matrix elements of certain (spin independent) two-body operators is also presented. This indicates that in CI calculations, one may obtain the matrix elements of spin-dependent operators from the known matrix elements of certain spin-independent two-body operators. In particular this implies a segment-level formula for the matrix elements of the U(2n) generators in the spin-orbit basis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250312
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  • 9
    Electronic Resource
    Electronic Resource
    Unitary group approach to the many-electron problem. III. Matrix elements of spin-dependent Hamiltonians (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1089-1109 
    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: This is the final paper in a series of three directed toward the evaluation of spin-dependent Hamiltonians. In this paper we derive the reduced matrix elements of the U(2n) generators in a basis symmetry adapted to the subgroup U(n) × U(2) (i.e., spin-orbit basis), for the representations appropriate to many-electron systems. This enables a direct evaluation of the matrix elements of spin-dependent Hamiltonians in the spin-orbit basis. An alternative (indirect) method, which employs the use of U(2n) ↓ U(n) × U(2) subduction coefficients, is also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250613
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  • 10
    Electronic Resource
    Electronic Resource
    Unitary group approach to crystal field theory: Projection operator approach (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1111-1121 
    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 treatment for a strong crystal field of cubic symmetry is given using the unitary group approach. Projection operator techniques are utilized to achieve results equivalent to those given recently by Wen Zhenyi.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250614
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