Abstract
Wavefunctions and energies for both the eclipsed and staggered forms of ethane have been calculated in the limited basis set, self-consistent-field approximation. The basis functions are a minimum set of Slater orbitals. All integrals have been evaluated to the necessary accuracy. The calculated value of the barrier to internal rotation is 3.3 kcal/mole in good agreement with experiment. The sensitivity of the value to improvements in the wavefunctions cannot be estimated readily. The bearing of this calculation on proposals of the origin of the barrier is discussed. A transformation to localized molecular orbitals will be necessary for a more detailed discussion of the barrier.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
