Photoinduced excitation energy transfer in hexapyropheophorbide a

Comparative theoretical and experimental studies are reported on excitation energy transfer dynamics and linear absorption spectra of the supramolecular hexapyropheophorbide-a-complex in tetrahydrofuran solution. A mixed quantum–classical methodology was applied based on molecular dynamics simulation of the dissolved complex. The obtained nuclear trajectories together with precalculated potential energy surfaces and transition charges result in a time-dependent electronic Hamiltonian. The solutions of the related time-dependent Schrödinger equation together with an appropriate ensemble averaging allows to determine the linear absorption spectrum as well as the energy transfer. The strength of the method is demonstrated by good agreement between measured and computed data.