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Ab initio calculations to the reactions of CFm (m = 4−1) and NFn (n = 3−1) species with models of SiO2 surface structures

✍ Scribed by Arndt Jenichen


Book ID
116067229
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
338 KB
Volume
331-333
Category
Article
ISSN
0039-6028

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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