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

Vadim L. Stakhursky, Ilias Sioutis, György Tarczay, Terry A. Miller

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Abstract

Theoretical calculations are performed for the X̃ E2″2 and à 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 à E3″2 - X̃ E2″2 electronic spectrum. Vibrational frequencies of the tropyl radical at the conical intersection and stationary points of its X̃ and à state Jahn-Teller distorted potential energy surfaces are given. Spectroscopically obtainable parameters describing the Jahn-Teller effect are calculated for the X̃ and à electronic states. Additionally, the stabilization energies for the X̃ and à states are computed at the CASSCF(7,7) and EOMEA-CCSD levels of theory using various basis sets.

Original languageEnglish
Article number084310
JournalJournal of Chemical Physics
Volume128
Issue number8
DOIs
Publication statusPublished - Mar 7 2008

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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