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Gaussian molecular orbital calculations of hyperconjugation in the ethyl cation

โœ Scribed by L.J. Massa; S. Ehrenson; M. Wolfsberg; C.A. Frishberg

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
284 KB
Volume
11
Category
Article
ISSN
0009-2614

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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

The use of single exponential orbitals i
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## Abstract Singleโ€exponential Slater type orbitals of the form ฯˆ~1~ = (1 + __L__~1~(__r__, ฮธ) + __L__~2~(__r__, ฮธ) +โ€ฆ๏ธ+ __L__~__n__~(__r__, ฮธ)) exp (โˆ’ ฮฑ__r__) are examined for their potential use as oneโ€center molecular orbitals. These are then to be used as molecular fragments in a LCMO study. Th