THEORETICAL CHARACTERIZATION OF THE LOWEST N-]PI-ASTERISK ELECTRONIC-STATE OF CF2O - IS IT PLANAR OR NONPLANAR

Structures, vibrational frequencies and energies for the lowest single t electronic excited state of carbonyl fluoride CF2O have been compute d by ab initio methods (PMP4(SDTQ) and QCISD (T) with a 6-311+G(2d) ba sis and full-valence CASSCF with a 6-31G basis), showing this 1(n, pi ) state to be non-planar and to lie 111 kcal mol-1 above the ground s tate, in good agreement with experiment. Nearby triplet states have al so been studied.