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A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in studies of the time-resolved two-dimensional coherent spectra of four characteristic model systems: weakly / strongly vibronically coupled molecular dimers coupled to high / low frequency intramolecular vibrations. The results allow us to classify the typical spectroscopic features as well as to define the limiting cases, when the long-lived quantum coherences are present due to vibrational lifetime borrowing, when the complete exciton-vibronic mixing occurs and when separation of excitonic and vibrational coherences is proper.
We introduce a heterodimer model in which multiple mechanisms of vibronic coupling and their impact on energy transfer can be explicitly studied. We consider vibronic coupling that arises through either Franck-Condon activity in which each site in th
Coherent dynamics of coupled molecules are effectively characterized by the two-dimensional (2D) electronic coherent spectroscopy. Depending on the coupling between electronic and vibrational states, oscillating signals of purely electronic, purely v
We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in non linear spectroscopic signals of different photosynthetic pigment
We present derivation and implementation of the Multi-Configurational Strong-Field Approximation with Gaussian nuclear Wave Packets (MC-SFA-GWP) -- a version of the molecular strong-field approximation which treats all electronic and nuclear degrees
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally included; afte