Abstract
Theoretical analysis of the ultrafast electronic-nuclear evolution of electronically excited bithiophene (2T) molecules, generalizable to longer oligothiophenes (nT) is presented. A molecular equation of motion (EOM) is derived, approximating the system of coupled Heisenberg equations of the one-electron density operators of π electrons and of the normal mode phonon (vibrational) displacement operators. The initial electronic state of the molecular evolution is formed by the sum of the ground state one-electron density-matrix (DM) and of a vertically excited electronic oscillator (EO) DM. The 2T Hamiltonian used is the extended Hubbard one for electrons, harmonic for the nuclear part, and contains linear, non-local one-and two-electron-phonon couplings. The fs time-scale evolution of the 2T’s geometry, charge densities, bond orders and EO energies, influenced by carbon-carbon bond stretchings and thiophene-thiophene inter-ring torsional angle deformation, is numerically investigated.
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Pálszegi, T., Szőcs, V., Breza, M., Lukeš, V. (2000). Modelling of Bithiophene Ultrafast Photophysics: Electronic Oscillator and Molecular Geometry Evolution. In: Kajzar, F., Agranovich, M.V. (eds) Multiphoton and Light Driven Multielectron Processes in Organics: New Phenomena, Materials and Applications. NATO Science Series, vol 79. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4056-0_11
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DOI: https://doi.org/10.1007/978-94-011-4056-0_11
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