Relaxation during internal rotation ethane and hydrogen peroxyde | Semantic Scholar
@article{Veillard1970RelaxationDI,
title={Relaxation during internal rotation ethane and hydrogen peroxyde},
author={Alain Veillard},
journal={Theoretica chimica acta},
year={1970},
volume={18},
pages={21-33},
url={https://api.semanticscholar.org/CorpusID:94310101}
}An ab initio SCF-LCAO-MO study of the relaxation process during internal rotation has been performed for ethane and hydrogen peroxyde. A large gaussian basis set has been used, with polarization functions. The total energy has been optimized with respect to the bond lengths and bond angles. The computed barrier for the ethane molecule is 3.07 kcal/mole with the optimized geometry (experimental 2.93 kcal/mole). For hydrogen peroxyde, this yields a cis-barrier of 10.9 kcal/mole (experimental 7.0…