Intersystem crossing (ISC) is a non-radiative process involving the transformation of electronic states with different spin multiplicities. The application of ISC is of great importance in designing molecular devices such as luminescent materials, in vivo fluorescent sensor, and solar-energy harvesting applications. The Franck-Condon (FC) factor, which is the overlap integral between the nuclear wavefunctions of the participating states, plays an important role in the modulation of the ISC kinetics. From a theoretical perspective, the existence of various challenges hinders the accurate determination of FC factor. For instance, a reliable excited state computational approach that generates high-quality vibrational information is needed. The anharmonic correction to the commonly used harmonic approximation can also contribute significantly.
An accurate computational scheme is developed to calculate the FC factor and the Herzberg-Teller contribution to ISC kinetics. Through the comparison of the local coupled cluster and density functional theory results, we have demonstrated that the impact on FC factors originated from the quality of the normal coordinates cannot be neglected. The anharmonic effect associated with each vibrational mode is also included using the exact one-dimensional potential energy.

Theoretical Determination of the Franck-Condon Factors for Intersystem Crossing Kinetics

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