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Royal Society of Chemistry, Physical Chemistry Chemical Physics

DOI: 10.1039/c5cp07332d

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Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

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.