The CH bond energy of formaldehyde
✍ Scribed by William E. Palke; Bernard Kirtman
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 279 KB
- Volume
- 148
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
In order to compare with recent accurate measurements, the carbon-hydrogen bond energy in formaldehyde has been calculated. Both electron correlation and extensively polarized basis sets are required to obtain satisfactory results. The most extensive computation predicts a CH bond energy of 85.4 kcal/mole, which is in good agreement with the experimental result of 86.6 kcal/ mole.
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We present a theoretical study of the convergence of the C-H bond dissociation energy (Do) of acetylene with respect to both the one-and n-particle spaces. Our best estimate for Do of 130.1 f 1.0 kcal/mol is slightly below previous theoretical estimates, but substantially above the value determined
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