The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry