Abstract

The Rydberg states of benzene arising from excitations from the highest-occupied π orbital to s-, p-, and d-type orbitals are treated theoretically. All electrons are included and the calculated states satisfy the energy variational theorem. Calculations are essentially SCF calculations with the only multideterminant interactions being those required to treat the multiplet splitting. The treatment is kept simple by extracting all exchange integral information from SCF calculations using different input fields. The calculated energy spectrum is in good agreement with extensive experimental data for the singlet series up to n = 5 states. Predictions are made for the triplet series.

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 call

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.