Abstract
The previously proposed approach to calculation of quantum yields of photochemical reactions has been improved. The new version uses a different procedure of accounting for the asymmetry (anharmonicity) of potential wells of the molecules involved in the photochemical conversion. The form of a doubleminimum potential energy surface has been considered in a more correct manner. It has been shown that the number of model parameters is reduced by two thirds compared with the model used previously, adequately reflecting the characteristics of structural transformations of polyatomic molecules in which a relatively small part of the total number of coordinates are transformed. The quantum yields of photochemical transformations of six dienes into their cyclic isomers have been calculated. 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, thereby rendering the simulation of photochemical processes by the method in question predictive.
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