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Simple molecular orbital explanation for the barrier to internal rotation in ethane and other molecules

โœ Scribed by Lowe, John P.

Book ID
127340867
Publisher
American Chemical Society
Year
1970
Tongue
English
Weight
277 KB
Volume
92
Category
Article
ISSN
0002-7863

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๐Ÿ“œ SIMILAR VOLUMES

Gaussian molecular orbital calculations
Gaussian molecular orbital calculations of the barrier to internal rotation in the ethyl cation
โœ L. J. Massa; S. Ehrenson; M. Wolfsberg ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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 โˆ’78.170692 a.u. and โˆ’78.170674 a.u. respectively, corresponding to a barri