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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

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📜 SIMILAR VOLUMES


Gaussian molecular orbital calculations
✍ L. J. Massa; S. Ehrenson; M. Wolfsberg 📂 Article 📅 1970 🏛 John Wiley and Sons 🌐 English ⚖ 306 KB

## 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

Calculations of the barrier to internal
✍ William E. Palke 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 406 KB

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