Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.
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DOI: 10.1021/acs.jctc.7b00236
Abstract: Our general framework for the simulation of vibrational signatures in electronic spectra has been extended to treat one large-amplitude motion (LAM) at the anharmonic level, coupled to the other small-amplitude motions (SAM) treated as harmonic.… read more here.
Keywords: flexible systems; spectra flexible; simulation vibronic; simulation ... See more keywords