Influence of static and dynamic disorder on the anisotropy of emission in the ring antenna subunits of purple bacteria photosynthetic systems

Abstract

Using the reduced density matrix formalism the time dependence of the exciton scattering in light-harvesting ring systems of purple bacteria is calculated. In contrast to the work of Kumble and Hochstrasser (J. Chem. Phys. 109 (1998) 2

Theory and Simulation of the Environmental Effects on FMO Electronic Transitions

“…24,25 For the FMO complex, experimental investigations on the electron-vibrational coupling have been reported earlier. 26 The spectral density for light-harvesting complex 2 (LH2) has previously been extracted from a combination of MD and electronic structure calculations.…”

Photosynthetic complex LH2 – Absorption and steady state fluorescence spectra

“…Our choice of static disorder strength is connected with our previous calculations of the distributions of energetic separation E(k ¼ ±1) and relative orientation of transition-dipole moments [43]. Strength of dynamic disorder we chose in agreement with results of our fluorescence depolarization simulations [22,24,25].…”

“…We extended these investigations by consideration of dynamic disorder. We studied this effect for simple model systems [19e21] and then for models of B850 ring (from LH2) [22,23]. Various types of uncorrelated static disorder (in local excitation energies, in transfer integrals, etc.)…”

Effect of Chromophore Potential Model on the Description of Exciton–Phonon Interactions

“…The spectral density is the effective profile of system–bath or exciton–phonon coupling in the frequency domain, and it provides information about how the system affects and is affected by the nuclear motions . Indeed, it serves as a key quantity for describing exciton–phonon interactions in many density matrix-based approaches. − The spectral density can be obtained both by experiments and by computations. , In the case of realistic systems, computational characterizations can be achieved by performing molecular dynamics (MD) trajectory simulations. For example, a combination of MD simulations with molecular mechanics (MM) modeling and excitation energy calculations with the time-dependent density functional theory (TDDFT) or semiempirical methods has been adopted to generate the spectral densities of Fenna–Matthews–Olson (FMO) complex and the reaction center complex.…”