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A hot-atom reaction kinetic model for H abstraction from solid surfaces

✍ Scribed by Th. Kammler; D. Kolovos-Vellianitis; J. Küppers

Book ID
117214952
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
297 KB
Volume
460
Category
Article
ISSN
0039-6028

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✍ Gráinne Black; John M. Simmie 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 455 KB

## Abstract The barrier heights involved in the abstraction of a hydrogen atom from __n__‐butanol by the hydroperoxyl radical have been computed with both compound (CBS‐QB3, CBS‐APNO, G3) and coupled cluster methods. In particular, the benchmark computations CCSD(T)/cc‐pVTZ//MP2/6‐311G(d,p) were us