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Calculation of the Barrier to Internal Rotation in Ethane

✍ Scribed by Pitzer, Russell M.; Lipscomb, William N.

Book ID
126959557
Publisher
American Institute of Physics
Year
1963
Tongue
English
Weight
851 KB
Volume
39
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Calculations of the barrier to internal
Calculations of the barrier to internal rotation in ethyl flouride: A comparison with ethane
✍ William E. Palke πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 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

Barrier to Internal Rotation in Ethane
Barrier to Internal Rotation in Ethane
✍ Clementi, E. πŸ“‚ Article πŸ“… 1966 πŸ› American Institute of Physics 🌐 English βš– 717 KB
A study of the ethane internal rotation
A study of the ethane internal rotation barrier
✍ Philip A. Christiansen; William E. Palke πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 565 KB

In an effort to deduce the source of the.cttine internalrotation barrier, we have investigated the contributions of exchange energy and orthogonzlity: ti4io effects that are required by the Pauli principle. Fully ~tisymm~~~e~, ~partially antisymmctrizcd and non-anti;:?nmetrized optimized orbital pro