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Here we outline and test an extension of the energy grained master equation(EGME) for treating nonadiabatic (NA) hopping between different potentialenergy surfaces, which enables us to model the competition between stepwisecollisional relaxation and kinetic processes which transfer population betweendifferent potential energy surfaces of the same spin symmetry. By incorporatingZhu-Nakamura theory into the EGME, we are able to treat nonadiabatic passagesbeyond the simple Landau-Zener approximation, along with correspondingtreatments of zero-point energy and tunnelling probability. To evaluate thisNA-EGME approach, we carried out detailed studies of the UV photodynamics ofthe volatile organic compound C6-hydroperoxyaldehyde (C6-HPALD) usingon-the-fly ab initio molecular dynamics and trajectory surface hopping. Forthis multi-chromophore molecule, we show that the EGME is able toquantitatively capture important aspects of the dynamics, including kinetictimescales, and diabatic trapping. Such an approach provides a promising andefficient strategy for treating the long-time dynamics of photo-excitedmolecules in regimes which are difficult to capture using atomistic on-the-flymolecular dynamics.

Nonadiabatic kinetics in the intermediate coupling regime: comparing molecular dynamics to an energy grained master equation