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Theoretical study on the mechanism of OH

✍ Scribed by Song Wang; Jian-Kang Yu; Da-Jun Ding; Chia-Chung Sun

Publisher: Springer
Year: 2007
Tongue: English
Weight: 424 KB
Volume: 118
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s00214-007-0262-1

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## Abstract The multiple‐channel reactions OH + CH~3~NHC(O)OCH~3~ → products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6‐311+G(d,p) level, and energetic information is further refined by the BMC‐CCSD (singl