Theoretical study of the possible isomers and high-energy intermediates of HCNH2O complexes
✍ Scribed by A.C. Samuels; J.O. Jensen; P.N. Krishnan; Luke A. Burke
- Book ID
- 114142698
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 748 KB
- Volume
- 427
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
Ab initio SCF and MP2 calculations have been performed on the structural and energetic properties of HsO-2C0. Three possible energy minima were found, all forming almost linear hydrogen bonds. The most stable species was observed when both carbon monoxide monomers were attached to water via the carb
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.