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Updated: Jul 14, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Theoretical studies toward understanding the excited state dynamics of a bichromophoric molecule
Fang Gao1, Yi Zhao, WanZhen Liang
1Hefei National Laboratory for Physical Science at Microscale, University of Science and Technology of China, Hefei 230026, People's Republic of China.
Abstract:
By means of the time-dependent density functional theory, the authors study the torsional dynamics of the lowest singlet electronic excited state (S1) of a bichromophoric molecule, 2-(9-anthryl)-1H-imidazo [4,5-f]-phenanthroline (AIP). The intramolecular dynamical relaxation process, the S1 potential energy surface, and the vibrationally resolved electronic absorption and fluorescence spectra are estimated. The results reveal that the strong electron-nuclear coupling leads to a dynamic structural distortion in S1 state so that the mirror-image symmetry of absorption and fluorescence spectra of AIP breaks down. The torsional motion between the donor and acceptor moieties in AIP favors the intramolecular electronic energy transfer process. The transfer rate is dominated by the relaxation time along S1 low-frequency torsional motion.
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