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Direct ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom withn-propyl radical and isopropyl radical

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

Book ID: 106239547
Publisher: Springer-Verlag
Year: 2004
Tongue: English
Weight: 391 KB
Volume: 11
Category: Article
ISSN: 1610-2940
DOI: 10.1007/s00894-004-0218-5

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## Abstract The dual‐level direct dynamics approach is employed to study the dynamics of the CH~3~OCH~3~ + H (R1) and CH~3~OCH~3~ + CH~3~ (R2) reactions. Low‐level calculations of the potential energy surface are carried out at the MP2/6‐311+G(d,p) level of theory. High‐level energetic information