## Abstract Calculations at the STOβ3G and 4β31G levels have been carried out on propylamine and ethylmethylamine, using geometries determined by molecular mechanics by allowing complete molecular relaxation in all degrees of freedom except for torsion about the central bond, and at 30Β° increments
β¦ LIBER β¦
Ab initio calculation of the potential functions for internal rotation around the CS bonds in simple ethene thiols
β Scribed by C. Plant; J.N. Macdonald; J.E. Boggs
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 664 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0022-2860
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## Abstract Calculations at the STOβ3G and 4β31G levels have been carried out on propanol and ethyl methyl ether, with geometries obtained from molecular mechanics calcualations. Full relaxation was allowed in all degrees of freedom except for the torsion about the central bond, which was varied at