ABSTRACT
The recently proposed semi empirical method for simulation of photochemical processes and calculation of quantum yields of reactions has been modified. The specific form of double minimum potential energy surfaces of the molecules involved in the conversion has been considered in a more correct manner. It has been shown that the number of molecular models parameters can be reduced by two-thirds compared with the approach used previously. The quantum yields of photochemical transformations of six dienes into their cyclic isomers have been calculated. Substantially better quantitative agreement of the calculated values with the experimental data has been achieved for all the reactions. It has been shown that the model parameters have good transferability in a series of related molecules.
