Third-order Mgller-Plesset perturbation theory (MP3) with a 6-31G\*\* basis set was applied to study the relative stabilities of H+(X)2 conformations (X =CO and N2) and their clustering energies. The effect of both basis set extensions and electron correlation is not negligible on the relative stabi
Theoretical study of the relative stabilities of C2H2 and Si2H2 conformers
โ Scribed by Binkley, J. S.
- Book ID
- 126407684
- Publisher
- American Chemical Society
- Year
- 1984
- Tongue
- English
- Weight
- 791 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0002-7863
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๐ SIMILAR VOLUMES
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.
Ab initio molecular orbital theory using basis sets up to 6-311G\*\*, with electron correlation incorporated via configuration interaction calculations with single and double substitutions, has been used to study the structures and energies of the C,H, monocation and dication. In agreement with rece
Semi-empirical UNDO methods predict that 2 of 23 structurally distinct C6& isomers and 4 of 143 C7uH2 isomers have particularly low heats of formation. These isomers represent either 1 ,t-addition across a 6: 6-ring fusion or 1,4-addition across a ii-ring, with both hydrogens externally bound. Fully