Toward a Unified Analytical Description of Internal Conversion and Intersystem Crossing in the Photodissociation of Thioformaldehyde. I. Diabatic Singlet States

Quantum Dynamics of Photodissociation: Recent Advances and Challenges

“…The latter becomes increasingly important when heavy atoms are involved. Recently, efforts have been devoted to the development of DPEMs involving both IC and ISC for systems such as NH 3 , H 2 CO, and H 2 CS . A uniform quantum treatment of these two nonadiabatic channels could help us to further understand many photochemical processes.…”

Spin-Dependent Stereochemistry: A Nonadiabatic Quantum Dynamics Case Study of S + H2 → SH + H Reaction

“…For example, even for the simplest singlet–triplet intersystem crossing (ISC) model mediated by spin–orbit coupling (SOC), at least four electronic states are involved, and the three triplets can couple differently to the singlet. While many useful nonadiabatic simulations of ISC have been performed to date, using both wavepacket methods − and trajectory surface hopping methods, − very few studies have focused on disentangling the spin-related effects with nuclear dynamics and correlating the geometry of the spin state with chemical outcomes. In other words, for an ISC reaction, there is certainly literature pointing out that a singlet can convert into a triplet (and therefore change molecular geometry), but there is very little written about whether or not that transformation depends on which M s triplet state (of the three possible triplet states M s = {1,0,–1}) is produced.…”