Direct wavepacket dynamics with spin-orbit coupling: simulation of thioformaldehyde

Key Points

• The research aims to simulate intersystem crossing dynamics in thioformaldehyde using advanced computational methods.
• Utilized the DD-vMCG method for simulating nuclear wavepacket dynamics.
• Implemented spin-orbit coupling in the simulations.
• Based on Gaussian basis functions for computational accuracy.
• Successfully simulated the intersystem crossing for the first time.
• Demonstrated the influence of spin-orbit coupling on non-radiative processes.
• Gained insights into direct nuclear dynamics in photophysical phenomena.