Ab initio and density function theory computational studies of the CH4 + H → CH3 + H2 reaction
✍ Scribed by Branko S. Jursic
- Book ID
- 114143530
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 528 KB
- Volume
- 430
- Category
- Article
- ISSN
- 0166-1280
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## Abstract We present a direct __ab initio__ and hybrid density functional theory dynamics study of the thermal rate constants of the unimolecular decomposition reaction of C~2~H~5~O → CH~2~O + CH~3~ at a high‐pressure limit. MPW1K/6‐31+G(d,p), MP2/6‐31+G(d,p), and MP2(full)/6‐31G(d) methods were