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Density-functional based determination of the CH3-CH4 hydrogen exchange reaction barrier

✍ Scribed by Mark R. Pederson

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
662 KB
Volume
230
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 dynamics are promising. Results on the generalized-gradient based determination of the CH,-CH, hydrogen exchange reaction are presented. Including all Born-Oppenheimer effects an energy barrier of 9.5 kcal/ mol is found which is a very significant improvement over the local-density approximation.

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