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  • 1995-1999  (4)
  • 1975-1979  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Hydrogen Atom Bond Increments for Calculation of Thermodynamic Properties of Hydrocarbon Radical Species (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 14514-14527 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100039a045
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Parameterization of pressure- and temperature-dependent kinetics in multiple well reactions (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 1331-1340 
    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: It is now well confirmed that the influence of temperature on the fall-off behavior of dissociation, recombination and chemically-activated reactions can be dramatic. For single-well, single-product dissociation reactions, it is customary to approximate these fall-off surfaces using extensions of Lindemann's empirical expression. We consider here chemical-activation and dissociation reactions possessing multiple wells and multiple products. We show that direct approximation of the rate coefficients via Chebyshev expansions yields reliable and accurate representations of their pressure and temperature dependences, which are superior to those from a Lidemann approach to fit the form factor representing the fall-off surface. The superiority of the method is demonstrated in a study of seven channels corresponding to four different reactions important in combustion chemistry over the ranges 300-3,000 K and 0.02-200 atm.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430522
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Shock tube studies of the N2O/Ar and N2O/H2/Ar systems (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 8 (1976), S. 459-474 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: N2O decay has been monitored via infrared emission for a series of mixtures containing N2O/Ar and N2O/H2/Ar. These mixtures were studied behind reflected shock waves in the temperature interval of 1950-3075°K with total concentrations ranging from 1.2 to 2.5 × 1018 molec/cm3. In all cases the N2O decayed exponentially, and a rate constant kobs was obtained. Runs without added H2 could be described by the following Arrhenius parameters: log A = -9.72 ± 0.08 (in units of cm3/molec · sec) and EA = 203.5 ± 3.6 kJ/mole. Addition of 0.01% and 0.1% H2 was observed to increase the decay rate; the largest increase occurred between 2250 and 2500°K with 0.1% H2, where kobs doubled.Mixtures with no added H2 were analyzed by numerical integration of the following reactions: Quantitative agreement between calculations and observations were obtained with both high and low choices for k2 and k3.The additional reactions were included in the analysis of the mixtures containing H2. Here agreement was obtained only when low values were assigned to k2 and k3. The combinations of k1 ← k3 which agreed with all the data were k1 = 3.25 × 10-10 exp (-215 kJ/RT) and k2 = k3 = 1.91 × 10-11 exp (-105 kJ/RT).
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550080311
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  • 4
    Electronic Resource
    Electronic Resource
    N2O Dissociation behind reflected shock waves (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 7 (1975), S. 381-398 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The dissociation of N2O/Ar mixtures, with and withoutadded CO, has been studied by monitoring both infrared and ultraviolet emissions behind reflected shock waves. Initial temperatures ranged from 1850 to 2535°K, and the total concentrations were 1.94-2.40 × 1018 molecule/cm3. The infrared emission, corrected if necessary for CO, was observed to decay exponentially, and an apparent rate constant Kapp was obtained. Addition of CO had no effect upon kapp and all the data can be described by the followingArrhenius parameters (in units of cm3/molecule.sec): log A=-9.31±0.12 and EA=219.1±5.2 kJ/mole. Ultraviolet emission data, in runs with added CO, indicate that the atomic oxygen concentration reached a constant value at t 〈 600 μsec for T0 〉 2050°K.Numerical integration of the mechanism allowed comparison of calculated and observed parameters relating to both infrared and ultraviolet data. A consistent fit to these data was obtained with k1=1.3×10-9 exp (-238 kJ/RT) and k2=k3=1.91×10-11 exp(-105 kJ/RT).The concentration of atomic oxygen produced by N2O dissociation is shown to be a sensitive function of k1 through k3. Upper limits are also set for the rate constants of the following reactions:
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550070307
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  • 5
    Electronic Resource
    Electronic Resource
    O + NNH: A possible new route for NOX formation in flames (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 27 (1995), S. 1097-1109 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We propose a new high temperature pathway for NO formation that involves the reaction of NNH with oxygen atoms. This reaction forms the HNNO* energized adduct via a rapid combination reaction; HNNO* then rapidly dissociates to NH + NO. The rate constant for O + NNH = NH + NO is calculated via a QRRK chemical activation analysis to be 3.3 × 1014 T-0.23exp(+510/T) cm3 mol-1 s-1. This reaction sequence can be an important or even major route to NO formation under certain combustion conditions. The presence of significant quantities of NNH results from the reaction of H with N2. The H + N2 = NNH reaction is only ca. 6 kcal/mol endothermic with a relatively low barrier. The reverse reaction, NNH dissociation, has been reported in the literature to be enhanced by tunneling. Our analysis of NNH dissociation indicates that tunneling dominates. We report a two-term rate constant for NNH dissociation: 3.0 × 108 + [M] {1.0 × 1013T0.5exp(-1540/T)} s-1. The first term accounts for pressure-independent tunneling from the ground vibrational state, while the second term accounts for collisional activation to higher vibration states from which tunneling can also occur. ([M] is the total concentration in units of mol cm-3.) Use of this dissociation rate constant and microscopic reversibility results in a large rate constant for the H + N2 reaction. As a result, we find that NNH = H + N2 can be partially equilibrated under typical combustion conditions, resulting in NNH concentrations large enough for it to be important in bimolecular reactions. Our analysis of such reactions suggests that the reaction with oxygen atoms is especially important. © 1995 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550271107
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  • 6
    Electronic Resource
    Electronic Resource
    Molecular density of states from estimated vapor phase heat capacities (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 29 (1997), S. 161-170 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Heat capacity data between 298 and 1500K are used to derive a reduced set of apparent vibrational frequencies that can be used for estimation of molecular density of states, ρ(E). Estimates for a number of molecule and radical species, using a reduced set of three frequencies with noninteger degeneracies, are shown to compare favorably to direct count methods, which require specification of the complete frequency set. Use of the reduced set of three frequencies leads to significant improvement in calculations of ρ(E)/Q as compared to similar calculations which use only a single geometric- or arithmetic-mean frequency approximation. Since vapor phase heat capacity data of molecules and radicals can be estimated accurately by a group additivity formalism, this approach provides a method to estimate ρ(E) for use in calculations of pressure effects in unimolecular and chemical activation reaction systems. The accuracy of the ρ(E)/Q distributions obtained from heat capacity data makes this a viable method for those cases where the complete frequency distribution is not known. It is especially valuable for those cases where contributions to ρ(E) from internal rotors or low frequency vibrations such as inversions are not well known. This approach is useful for quantum RRK or inverse Laplace transform calculations of k(E) since no assignment of transition state properties is necessary. The reduced frequency set can also be combined with ΔHf(298) and S(298) to provide a compact data set to describe thermodynamic properties at any temperature. © 1997 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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