Ground States of Molecules. XXI. Mindo (2) Potential Surface for Ethane

M. J. S. Dewar, H. Metiu
1972 Proceedings of the Royal Society A  
A complete potential function has been calculated for ethane using the m in d o (2) method. All cross-terms are included as well as cubic and quartic terms to correct for anharmonicity. The force constants calculated for this function are in quite good agreement with those derived from the observed vibration frequencies and the calculated vibration frequencies agree correspondingly well with experiment.
doi:10.1098/rspa.1972.0138 fatcat:jypz5tawe5hy3hdp6jo4tia4li