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The dissociation energies of CH4 and C2H2 revisited

โœ Scribed by Partridge, Harry; Bauschlicher, Charles W.


Book ID
119959854
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
417 KB
Volume
103
Category
Article
ISSN
0021-9606

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๐Ÿ“œ SIMILAR VOLUMES


Theoretical study of the C๎—ธH bond dissoc
โœ Charles W. Bauschlicher Jr.; Stephen R. Langhoff ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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.

The C๎—ธH dissociation energy of C2H6
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The C-H bond energy in C2H 6 is computed to be 99.76 \_+ 0.45 kcal/mol, which is in excellent agreement with the most recent experimental values. The calculation of the C-H bond energy by direct dissociation and by an isodesmic reaction is discussed.

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