Royal Society of Chemistry, Physical Chemistry Chemical Physics
DOI: 10.1039/c5cp07332d
Full text: Unavailable
Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using Multidiabatic Multiconfigurational Ehrenfest (MDMCE) method, a new variant of MCE approach developed by us for dynamics involving multiple electronic states with numerous abrupt crossings. Excited-state energies, gradients and non-adiabatic couplings terms needed for the dynamics simulation are calculated on the fly using the Collective Electron Oscillator (CEO) approach. A comparative analysis of our results obtained using MDMCE, conventional Ehrenfest method and surface-hopping approach with and without decoherence corrections is presented.