✦ LIBER ✦

Hybrid density functional theory study of proton transfer between methane and methyl radical

✍ Scribed by Branko S. Jursic

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 368 KB
Volume: 244
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00930-3

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✦ Synopsis

The hybrid density functional theory (DFT) has been applied to model the proton transfer reaction between methane and methyl radicals. The obtained results were compared with the ROHF and MP2 ab initio calculations and the experimental results. Several basis sets from 6-31G(d) to 6-311 + + G(3df, 3pd) are applied. The suitability of the hybrid DFI" methods for modeling proton transfer reactions are discussed.

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