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One- and three-parameter density functional theory and high level ab initio theory study of the CH+CH disproportionation reaction

✍ Scribed by B.S. Jursic


Book ID
114140936
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
148 KB
Volume
530
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 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