Modeling Spin-Crossover Dynamics (original) (raw)

Nonradiative transitions between electronic states with different spin multiplicities, known as spin crossovers, are crucial in molecular science. Initiated by stimuli such as light and temperature, these transitions are governed by nonadiabatic processes that couple nuclear and electronic degrees of freedom. The study examines modeling frameworks, particularly nonadiabatic molecular dynamics (NAMD) and spin-dependent coupling, to elucidate spin crossover mechanisms, offering insights into reaction dynamics and spectroscopic interpretations.