A theoretical study of the Ã2A1-X̃ 2E electronic transition of CF3O is presented using CASSCF and Møller-Plesset perturbation methods. The calculations predict the T00 to be 29498 cm-1 (339 nm). This is in reasonable agreement with the transition observed recently at 28478 cm-1 (351.15 nm) and confirm the suggestions that the assigned band of the Ã2A1-X̃ 2E system of CF3O is actually the 00 band.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry