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High-level ab initio computational study of doublet and quartet nitrogen reaction with methane

✍ Scribed by Branko S. Jursic

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
200 KB
Volume
71
Category
Article
ISSN
0020-7608

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✦ Synopsis

High levels of ab initio calculations were performed with the target of exploring the potential-energy surface for the doublet and the quartet nitrogen with methane. There is a considerable difference between these two reaction paths in light of the formation of the reactant complex. Doublet nitrogen is an excited state of nitrogen, but it forms a stronger complex with methane, making the activation barrier with the doublet and quartet nitrogen reaction with methane. Activation barriers, heats of the reaction, and bond dissociation energies for minima located in the potential surface of nitrogen and methane transformations into the hydrogen radical and H CNH were 2 evaluated, and the most probable reaction pathways were suggested.

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