Abinitio SCF-MO calculations of features of the lowest triplet state potential surfaces of several tetraatomic carbonyl compounds

Abstract

Non-empirical SCF-MO calculations have been carried out for a series of tetraatomic carbonyl compounds. Portions of the ground singlet and first triplet state potential energy surfaces, in particular those along the out-of-plane bending coordinates, have been determined. Estimates of the first triplet state out-of-plane vibrational frequencies have been calculated.