Due to the overbinding that is inherent in existing local approximations to the density-functional formalism, certain reaction energies have not been accessible. Since the generalized gradient approximation significantly decreases the overbinding, prospects for density-functional based reaction dyna
โฆ LIBER โฆ
Determination of the barrier height to CH3CO dissociation
โ Scribed by Simon North; David A. Blank; Yuan T. Lee
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 456 KB
- Volume
- 224
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The photodissociation of acetyl chloride at 248 nm has been investigated by the technique of photofragment translational spectroscopy. A comparison of the translational energy distributions required to fit the chlorine atom and the acetyl radical indicates that a significant fraction ( = 35%) of the CH&O fragments undergo secondary decomposition to CHs and CO. From analysis of the center-of-mass translational energy distributions a value of 17 f 1 kcal/mol for the barrier height to acetyl radical dissociation has been determined.
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