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Reaction pathways for the triplet methylene abstraction CH2(3B1) + H2 .far. CH3 + H

✍ Scribed by Baskin, Craig P.; Bender, Charles F.; Bauschlicher, Charles W.; Schaefer, Henry F.

Book ID: 121307613
Publisher: American Chemical Society
Year: 1974
Tongue: English
Weight: 635 KB
Volume: 96
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja00816a008

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## Abstract The reaction of acetonitrile with hydroxyl has been studied using the direct __ab initio__ dynamics methods. The geometries, vibrational frequencies of the stationary points, as well as the minimum energy paths were computed at the BHandHLYP and MP2 levels of theory with the 6‐311G(d, p