Theoretical calculations are performed for the X̃ E2″2 and Ã E3″2 states of the cycloheptatrienyl (tropyl) radical C7 H7. An important goal of these calculations is to predict and to guide the analysis of the experimentally observed Ã E3″2 - X̃ E2″2 electronic spectrum. Vibrational frequencies of the tropyl radical at the conical intersection and stationary points of its X̃ and Ã state Jahn-Teller distorted potential energy surfaces are given. Spectroscopically obtainable parameters describing the Jahn-Teller effect are calculated for the X̃ and Ã electronic states. Additionally, the stabilization energies for the X̃ and Ã states are computed at the CASSCF(7,7) and EOMEA-CCSD levels of theory using various basis sets.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry