Simulation of photochemical reactions of butadiene and calculation of the quantum yields

The photochemical reactions of butadiene-1,3 have been simulated. The calculated quantum yields of the products quantitatively agree with experimental data (deviation from the experimental data in on average less than 30%). The efficacy of the method in predicting photochemical processes of various types (isomerization, decomposition) occurring simultaneously via different pathways has been shown. It has been confirmed that the quantum beat frequency of resonating states can be used as a parameter of the method and, as such, allows obtainable quantitative estimates to be refined.