Theoretical study on the reaction mechan
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Jia-Xu Zhang; Jing-Yao Liu; Ze-Sheng Li; Chia-Chung Sun
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Article
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2005
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John Wiley and Sons
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English
β 511 KB
## Abstract The radicalβmolecule reaction mechanism of CH~3~ with NO~x~ (__x__ = 1, 2) has been explored theoretically at the B3LYP/6β311G(d,p) and MCβQCISD (singleβpoint) levels of theory. For the singlet potential energy surface (PES) of the CH~3~ + NO~2~ reaction, it is found that the carbon to