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Theoretical Study on the Mechanism of the NCO + HCNO Reaction

โœ Scribed by Li, Bu-Tong; Zhang, Jian; Wu, Hai-Shun; Sun, Guang-Dong

Book ID
126431272
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
792 KB
Volume
111
Category
Article
ISSN
1089-5639

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## Abstract The reaction of a F atom with an NCO radical was studied at 6โ€311+g\* level, using DFT methods. All geometries, vibrational frequencies, and energies of different stationary points were calculated by HF, UMP2, and DFT methods, and the results agreed with the experimental values. The vib