The energies, geometries, and vibrational frequencies of the experimentally uncharacterized fluorothioformyl, FCS, and chlorothioformyl, CICS, radicals are predicted from ab initio theory. Theoretical results for the thiocarbonyl halides, F&S and CI,CS, are presented for calibration of the methods a
The structures, energies and vibrational frequencies for BHNO species
โ Scribed by John A. Harrison; Robert G.A.R. Maclagan
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 362 KB
- Volume
- 146
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Empirical equations dewed for bond encrgcs and force constants of gaseous molecules arc apphed to chenusorptivc bonds on surfaces. For two adsorbed atoms from the same famdy of the pnodrc hblc, A and B, the chemsorptk bond energics, E, to the same metal, hf. GUI be approxunated by J?A\_hf/EB\_ht E (
The structure, binding energy and harmonic vibrational frequencies of 0, are calculated using the quadratic configuration interaction (QCI) method with a variety ofbasis sets. This method reproduces the geometry and vibrational frequencies ofozone fairly accurateiy using both restricted (RHF) and un
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