Abstract

This research presents a simple and practical method to calculate “how fast” reactions occur when they are triggered by absorbing light. Usually, calculating these dynamic properties requires high computational cost for accurate results. Thus, the aim of this project was to suggest a new kinetic model that balances accuracy and computational cost. In this model, the rate calculation process is automated if the reaction mechanism is given as input and energies are obtained from electronic structure calculations. Then, the model solves differential equations that show how the amount of each species changes over time. To test this model, azobenzene was used. Azobenzene was selected due to the extensive work that has been done with this system. This kinetic model shows good agreement for the S1 relaxation of azobenzene compared to other quantum dynamics calculations, especially after including temperature effects. While our model is currently limited to simple reactions and the calculation processes include various approximations, the model can be improved to cover more complicated cases in the future. In summary, this work provides an easy and efficient way for scientists and young students to study light-driven chemical reactions without needing long and tedious calculations.