Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,π*) state to be non-planar and to lie 111 kcal mol-1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry