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A theoretical analysis of the reaction between ethyl and molecular oxygen

โœ Scribed by James A. Miller; Stephen J. Klippenstein; Struan H. Robertson

Book ID
108392468
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
219 KB
Volume
28
Category
Article
ISSN
1540-7489

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๐Ÿ“œ SIMILAR VOLUMES

The reaction between ethyl and molecular
The reaction between ethyl and molecular oxygen II: Further analysis
โœ James A. Miller; Stephen J. Klippenstein ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 411 KB

The present investigation is a rather substantial extension and elaboration of our previous work on the same reaction. In this article we accomplish four primary objectives: 1. We show quantitatively how sensitive the high-temperature rate coefficient k(T) is to E 02 , the threshold energy of the t

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Using BAC-MP4 potential-surface parameters, supplemented by an MP2 normal-mode analysis at one transition state, and statistical theoretical methods, we have computed thermal rate coefficients for the reactions, (1) Over the entire temperature range considered, 300 K < T < 3300 K, reaction (2) is