Calculations of the barrier to internal rotation in ethyl flouride: A comparison with ethane

✍ Scribed by William E. Palke

• Publisher: Elsevier Science
• Year: 1972
• Tongue: English
• Weight: 406 KB
• Volume: 15
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(72)80159-3

✦ Synopsis

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 values of 3.3 and 3.0 kcal/molc. The changes in the waves function due to increasing the size of the basis set are studied and discusssd.