Transition dipole moments of the Qy band in photosynthetic pigments

Abstract

From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q y transition dipole moments vector direction and strength for a series of important photosynthetic pigments. We obtain good agreement with first-principles and experimental results and provide insights into the detailed nature of these excitations from the time evolving populations of molecular orbitals involved as well as correlations between pigment chemistry and dipole strength. © 2011 American Chemical Society.