Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis

Excited state properties of three (neutral, weak and strong) acceptor-substitute carotenoids (β-carotene) are studied theoretically with the methods of two-dimensional (2D) and three-dimensional (3D) real-space analysis. The influences of different (neutral, weak and strong) function groups attached to the polyene chain to the excited state property of the carotenoids are discussed. By the 3D real-space analysis, the charge and energy transfer of the three acceptor-substitute carotenoids after vertical absorption are studied with the transition density and charge difference density. By the 2D real-space analysis, the electron–hole coherences and excitation delocalization of the three acceptor-substitute carotenoids are studied with the transition density matrix.