Abstract
The hyperfine structure in the ethylene radical cation, including isotropic and anisotropic coupling constants for H and 13C, has been computed from accurate CI wavefunctions calculated at the experimental geometry. The isotropic hyperfine coupling constant for the protons is obtained as −4.5 G and for the carbon atoms −3.0 G for a torsion angle 25°. The calculated a H value was found to be very sensitive to the torsion angle around the CC bond. This fact was used to obtain an independent estimate of 28° for the torsion angle from recent ESR measurements.
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.
