ON THE MECHANISMS OF TRINITROTOLUENE PHOTODECAY

The theoretical study of trinitrotoluene photodissociation, full geome trical optimization at the MINDO/3 level, and calculation of the molec ular vibrational structure are reported. All the vibrational frequenci es calculated are compared with the experimental values. It was shown that and S-3, S-7, T-4, and T-12 states are unstable with respect to t he detachment of an oxygen atom. Photoinduced abstraction of the NO2 g roup is estimated to have a low probability according to the semiclass ical RRKM theory.