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Dual Level Direct ab Initio and Density-Functional Theory Dynamics Study on the Unimolecular Decomposition of CH 3 OCH 2 Radical

✍ Scribed by Li, Qian Shu; Zhang, Yue; Zhang, Shaowen


Book ID
121213008
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
98 KB
Volume
108
Category
Article
ISSN
1089-5639

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A dual-level ab initio and hybrid densit
✍ Yue Zhang; Shaowen Zhang; Qian Shu Li πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 127 KB

## 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 β†’ 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