Inverse “bond length/bond angle” relationship: CH versus HCH
✍ Scribed by Igor Yu. Schapin; Vladimir S. Mastryukov
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 243 KB
- Volume
- 268
- Category
- Article
- ISSN
- 0022-2860
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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 kca
The third order electric palarizability r of the HZ-molecule and of C-C 2nd C-H a-type bonds is calculated using a vnriational-perturbation procedure; the sign, msgnitudc and anisotropy of y nre given. In the case of the Hz-molecule the influence of the choice of the wavefunction on the value ofr is