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The Reaction of N( 4 S) with CH 2 F: A Comparative ab Initio and DFT Study

✍ Scribed by Menéndez, Bibiana; Rayón, Víctor M.; Sordo, José A.; Cimas, Alvaro; Barrientos, Carmen; Largo, Antonio

Book ID: 126141784
Publisher: American Chemical Society
Year: 2001
Tongue: English
Weight: 154 KB
Volume: 105
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp011760e

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## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4−__n__~F~__n__~ (__n__ = 1–3) in the temperature range of 200–1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&H‐LYP/6‐311G(d,p) level, and the energies along the ME