title: Computational investigation of the Jahn-Teller effect in the ground and excited electronic states of the tropyl radical. Part I. Theoretical calculation of spectroscopically observable parameters.
abstract: Theoretical calculations are performed for the X2E"2 and A 2E"3 states of the cycloheptatrienyl (tropyl) radical C7H7. An important goal of these calculations is to predict and to guide the analysis of the experimentally observed A 2E"3-X 2E"2 electronic spectrum. Vibrational frequencies of the tropyl radical at the conical intersection and stationary points of its X and A state Jahn-Teller distorted potential energy surfaces are given. Spectroscopically obtainable parameters describing the Jahn-Teller effect are calculated for the X and A electronic states. Additionally, the stabilization energies for the X and A states are computed at the CASSCF(7,7) and EOMEA-CCSD levels of theory using various basis sets.
authors.affiliation: Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, 120 W 18th Avenue, Columbus, Ohio 43210, USA.
authors.forename: Vadim L
authors.initials: VL
authors.lastname: Stakhursky
authors.forename: Ilias
authors.initials: I
authors.lastname: Sioutis
authors.forename: György
authors.initials: G
authors.lastname: Tarczay
authors.forename: Terry A
authors.initials: TA
authors.lastname: Miller