Localized and extended electronic eigenstates in proteins: A tight-binding approach

摘要: We present a numerical study of the electronic structure cytochrome subunit photoreaction center bacterium Rhodopseudomonas viridis. The is described by tight-binding Hamiltonian, resulting large secular matrix diagonalized applying sparse methods. In highly structured density states, localized chromophore eigenstates can be observed around HOMO-LUMO gap. low energy range, optical excitations originate from transitions between these states. Eigenfunctions that are extended on length scale up to ∼190 A found in bulk valence band Stretched along α-helices, conduction characterized cylindrical shape. discuss role states within electron transport and possible extensions model presented here.