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• W1977214540 abstract "Theoretical calculations are performed for the X̃E2″2 and ÃE3″2 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 ÃE3″2-X̃E2″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." @default.
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• W1977214540 date "2008-02-28" @default.
• W1977214540 modified "2023-10-18" @default.
• W1977214540 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" @default.
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• W1977214540 doi "https://doi.org/10.1063/1.2829437" @default.
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