Abstract
The electronic coupling between symmetrically placed π electrons through a cyclohexane spacer is calculated using ab initio methods. In particular we have performed a multiconfigurational configuration interaction study involving the broken symmetry Hartree—Fock solutions. The value of Δ, in a simplified model the splitting between the symmetric and antisymmetric π orbitals, is moderately changed compared to the Koopmans theorem value. The influence of the basis set on the calculated splittings is also analyzed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.