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Andrzej Eilmes Effect of molecular vibrations on the MD/QC-simulated absorption spectra International Journal of Quantum Chemistry 114

Version of Record online: 30 SEP 2013 | DOI: 10.1002/qua.24553

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Simulated absorption spectra are calculated from time-dependent density functional theory results averaged over a series of molecular geometries retrieved from Born–Oppenheimer molecular dynamics trajectories. For constant energy simulations of small systems, bond length distributions and absorption spectra exhibit a bimodal bandshape as a result of the classical treatment of vibrations. For corresponding trajectories of larger systems or simulations in the NVT ensemble, calculated absorption bands are symmetric, while still deviating from the results of Franck–Condon analysis.

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