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Influence of molecular top deformations on the internal rotation barrier

โœ Scribed by Yu. I. Ponomarev; M. R. Rasovskii; R. I. Gainulina; A. E. Shukhman

Book ID
110563485
Publisher
SP MAIK Nauka/Interperiodica
Year
1995
Tongue
English
Weight
145 KB
Volume
36
Category
Article
ISSN
0022-4766

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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