Mixed Quantum Classical Simulations of Electronic Excitation Energy Transfer and Related Optical Spectra: Supramolecular Pheophorbide–a Complexes in Solution

摘要: Photoinduced electronic excitation energy transfer in chromophore complexes is studied by utilizing a mixed quantum classical methodology. In order to describe the excitations Frenkel–exciton model used and treated mechanically while all nuclear coordinates are described classically, finally carrying out room-temperature MD simulations. The theory applied dissolved ethanol, with single complex formed butanediamine dendrimer which pheophorbide–a molecules covalently linked. improved exciton introduced for description of accounts charge distributions chromophores ground excited state. It also includes correct excitonic coupling among different introducing atomic centered transition charges. Excitation transfer, linear absorbance, time frequency resolved luminescence computed good agreement measured data found.