Theoretical prediction of CH3O and CH2OH gas-phase decomposition rate coefficients

Greenhill, Paul G., O'Grady, Barry V. and Gilbert, Robert G. (1986) Theoretical prediction of CH3O and CH2OH gas-phase decomposition rate coefficients. Australian Journal of Chemistry, 39 12: 1929-1942.


Author Greenhill, Paul G.
O'Grady, Barry V.
Gilbert, Robert G.
Title Theoretical prediction of CH3O and CH2OH gas-phase decomposition rate coefficients
Formatted title
Theoretical prediction of CH3O and CH2OH gas-phase decomposition rate coefficients
Journal name Australian Journal of Chemistry   Check publisher's open access policy
ISSN 0004-9425
1445-0038
Publication date 1986
Sub-type Article (original research)
Volume 39
Issue 12
Start page 1929
End page 1942
Total pages 14
Place of publication Collingwood, VIC, Australia
Publisher C S I R O Publishing
Language eng
Formatted abstract
Theoretical predictions are made for the pressure and temperature dependences of two reactions involved in methanol combustion: (A) CH3O → CH2O + H and (B) CH2OH → CH2O + H. The calculations are carried out by using RRKM theory with a Gorin model for the activated complexes, with fall-off effects being taken into account by using the master equation. Results for the high-pressure rate coefficients (s-1) are (A) 3×1014 exp(-108 kJ mol-1 /RT), (B) 7×1014 exp(-124 kJ mol-1 /RT) at 1000 K. For the low-pressure limiting rate coefficient (cm3 s-1) over the range 600- 1000 K (A) 8×10-9 exp(-90 kJ mol-1 /RT); (B) 2×10-8 exp(-108 kJ mol-1 /RT). At 1000 K, the pressure at which the fall-off rate coefficients are one-half of their limiting high-pressure values are 3x108 Pa for both reactions. Formulae for inclusion of these reactions (including fall- off effects) over the range 300-2000 K and 10-2-106 Pa in modelling complex kinetic schemes are presented.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemistry and Molecular Biosciences
Centre for Nutrition and Food Sciences Publications
 
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Created: Mon, 07 Mar 2011, 15:46:42 EST