THEORETICAL-STUDY OF THE PHOTOCHEMICAL DECOMPOSITION OF CF3COF

The molecular structure and the potential energy surface of the low ly ing states of CF3 COF are examined using the ah initio method. The C-F bond cleavage reaction, involving a carbon atom double bonded to an o xygen atom (carrying an n lone pair) and a fluorine atom cr to it, is also studied. The state correlation diagrams for this reaction are cal culated. The main features of these diagrams and their relevance to th e reaction mechanism studies are discussed.