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Studies on the mechanism of the reaction of activated carbon fibers with oxidants

✍ Scribed by Fu Ruowen; Zeng Hanmin; Lu Yun


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
638 KB
Volume
32
Category
Article
ISSN
0008-6223

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## Abstract The radical‐molecule reaction mechanism of CH~3~ with NO~x~ (__x__ = 1, 2) has been explored theoretically at the B3LYP/6‐311G(d,p) and MC‐QCISD (single‐point) levels of theory. For the singlet potential energy surface (PES) of the CH~3~ + NO~2~ reaction, it is found that the carbon to