no code implementations • 26 Jan 2021 • Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod, David R. Glowacki
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables us to model the competition between stepwise collisional relaxation and kinetic processes which transfer population between different potential energy surfaces of the same spin symmetry.
Chemical Physics