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On the calculation of principal axes coordinates in molecules with internal rotation

โœ Scribed by B.J. van der Veken; G.H. Pieters; M.A. Herman


Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
189 KB
Volume
91
Category
Article
ISSN
0022-2860

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๐Ÿ“œ SIMILAR VOLUMES


Calculations of the barrier to internal
โœ William E. Palke ๐Ÿ“‚ Article ๐Ÿ“… 1972 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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