MS-Xα calculation of the barrier to internal rotation in ethylene
✍ Scribed by J. Weber; J. W. D. Connolly
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 335 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C~2~H. The best total energies obtained for these geometries were −78.170692 a.u. and −78.170674 a.u. respectively, corresponding to a barri
Sasis sets. Minimum basis set calculations predict the barrier in ethyl fluoride to be 0.5 kcd/mole smaller than the ethzne barrier. Extended basjs set cdcufations give barriers of 3.4 and 3.3 kcal/mole for ethyl fluoride and ethane. These results are in better ;igrecment with the espcrimcntal value