Keß, M;
Worth, G;
Engel, V;
(2016)
Two-dimensional vibronic spectroscopy of molecular aggregates: Trimers, dimers, and monomers.
The Journal of Chemical Physics
, 145
(8)
, Article 084305. 10.1063/1.4961388.
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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.
| Type: | Article |
|---|---|
| Title: | Two-dimensional vibronic spectroscopy of molecular aggregates: Trimers, dimers, and monomers |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4961388 |
| Publisher version: | http://dx.doi.org/10.1063/1.4961388 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Polymers, Excited states, Polarization, Ground states, Absorption spectra |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1550994 |
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