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- W2116891256 abstract "We study the π*←π singlet excitations of the π-conjugated oligomers of polyacetylene, polydiacetylene, polybutatriene, polythiophene, poly(para-phenylene vinylene), and the lowest singlet excitations of the hydrogen chain. For this we used time-dependent current-density-functional theory within the Vignale–Kohn and adiabatic local density approximations. By studying the dependence of the excitation spectrum on the chain length we conclude that the reduction of the static polarizability when using the Vignale–Kohn functional has two origins. First, the excitation energies of transitions with a large transition dipole are shifted upward. Second, the character of the transition between the lowest occupied and highest unoccupied molecular orbitals and the oscillator strength of the lowest transition within the adiabatic local density approximation is transferred to higher transitions. The lowest transitions that have a considerable oscillator strength obtained with the Vignale–Kohn functional have excitation energies that are in most cases in better agreement with available reference data than the adiabatic local density approximation." @default.
- W2116891256 created "2016-06-24" @default.
- W2116891256 creator A5054277165 @default.
- W2116891256 creator A5056166010 @default.
- W2116891256 date "2004-11-15" @default.
- W2116891256 modified "2023-10-11" @default.
- W2116891256 title "Excitation energies of π-conjugated oligomers within time-dependent current-density-functional theory" @default.
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- W2116891256 doi "https://doi.org/10.1063/1.1810137" @default.
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