On the T1 → S0 intersystem crossing rate constant in thiophosgene

In this work we have performed a calculation on the rate constant of intersystem crossing T1 → S0 in thiophosgene, using a modified golden rule expression and a set of specific symmetrized vibrational coordinates for description of the potential energy surface (PES) and basis vibrational wavefunctions in both electronic states. The results from the present calculation were compared to those obtained previously using a different theoretical approach, as well as to experimentally measured data.