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Theoretical Study of the CH 4 ·(H 2 O) 2 and CH 4 . H 5 O 2+ Complexes. Three-Hydrogen-Atoms Interaction

✍ Scribed by Kryachko, Eugene S.; Zeegers-Huyskens, Thérèse

Book ID
126944367
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
110 KB
Volume
107
Category
Article
ISSN
1089-5639

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✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 554 KB

The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.