title: Two-dimensional vibronic spectroscopy of molecular aggregates: Trimers, dimers, and monomers.
abstract: The two-dimensional (2D) vibronic spectroscopy of molecular trimers is studied theoretically. The solution of the time-dependent Schrödinger equation is carried out with the multi-configurational time-dependent Hartree (MCTDH) method which allows for an efficient propagation of the multi-component wave functions. 2D-spectra are calculated for H- and J-type aggregates incorporating one or two vibrational modes for each monomer. In performing calculations for monomer, dimer, and trimer systems, it is documented how the vibronic structure of the 2D-spectrum changes upon aggregation. This is of importance for the characterization of aggregation behavior being influenced by experimental conditions such as temperature or concentration.
authors: Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Campus Nord, Emil-Fischer-Str. 42, 97074 Würzburg, Germany.
authors: M
authors: M
authors: Keß
authors: School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom.
authors: G
authors: G
authors: Worth
authors: Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Campus Nord, Emil-Fischer-Str. 42, 97074 Würzburg, Germany.
authors: V
authors: V
authors: Engel