A theoretical analysis of the reaction between ethyl and molecular oxygen

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Using a combination of electronic-structure theory, variational transition-state theory, and solutions to the time-dependent master equation, the authors have studied the kinetics of the title reaction theoretically over wide ranges of temperature and pressure. The agreement between theory and experiment is quite good. By comparing the theoretical and experimental results describing the kinetic behavior, they have been able to deduce a value for the C{sub 2}H{sub 5}-O{sub 2} bond energy of {approximately}34 kcal/mole and a value for the exit-channel transition-state energy of {minus}4.3 kcal/mole (measured from reactants). These numbers compare favorably with the electronic-structure theory predictions of 33.9 kcal/mole and ... continued below

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20 p.

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Miller, James A.; Klippenstein, Stephen J. & Robertson, Stuart H. December 13, 2000.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

Using a combination of electronic-structure theory, variational transition-state theory, and solutions to the time-dependent master equation, the authors have studied the kinetics of the title reaction theoretically over wide ranges of temperature and pressure. The agreement between theory and experiment is quite good. By comparing the theoretical and experimental results describing the kinetic behavior, they have been able to deduce a value for the C{sub 2}H{sub 5}-O{sub 2} bond energy of {approximately}34 kcal/mole and a value for the exit-channel transition-state energy of {minus}4.3 kcal/mole (measured from reactants). These numbers compare favorably with the electronic-structure theory predictions of 33.9 kcal/mole and {minus}3.0 kcal/mole, respectively. The master-equation solutions show three distinct temperature regimes for the reaction, discussed extensively in the paper. Above T {approx} 700 K, the reaction can be written as an elementary step, C{sub 2}H{sub 5} + O{sub 2} {leftrightarrow} C{sub 2}H{sub 4} + HO{sub 2}, with the rate coefficient, k(T) = 3.19 x 10{sup {minus}17} T{sup 1.02} exp(2035/RT) cm{sup 3}/molec.-sec., independent of pressure even though the intermediate collision complex may suffer a large number of collisions.

Physical Description

20 p.

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OSTI as DE00751238

Medium: P; Size: 20 pages

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  • 28th Annual Combustion Symposium, Edinburgh, Scotland (GB), 07/30/2000--08/04/2000

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  • Report No.: SAND2000-8491C
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 751238
  • Archival Resource Key: ark:/67531/metadc707658

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  • December 13, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

Description Last Updated

  • April 7, 2017, 7:14 p.m.

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Miller, James A.; Klippenstein, Stephen J. & Robertson, Stuart H. A theoretical analysis of the reaction between ethyl and molecular oxygen, article, December 13, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc707658/: accessed December 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.