Ab initio studies of the hydrogen atom addition to ethylene.

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概要

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• The ethyl radical formation from hydrogen and ethylene was studied with <I>ab initio</I> open shell SCF and CI methods. At first, the minimal basis set (STO-6G) was used to determine a minimal energy path. The calculated exothermicity and the height of the barrier were 72.3 kcal/mol and 16.9 kcal/mol, respectively. After the full geometry optimization with the double zeta basis set the calculated exothermicity became 38.3 kcal/mol, which is in agreement with the experimental value (40.1 kcal/mol), but the barrier height (16.5 kcal/mol) was no better than that obtained by the minimal basis set. After the extensive CI calculations along Sloane and Hase's path with the minimal basis set, the calculated height of the barrier became only 5.1 kcal/mol. The small but finite barrier height is important in this reaction. The successive hydrogenation to form ethane was also studied and no barrier was found in the reaction.

• 公益社団法人 日本化学会の論文

著者

• Iwata Suehiro

  Institute of Physical and Chemical Research

関連論文

• Ab initio studies of the hydrogen atom addition to ethylene.

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