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Two-dimensional vibronic spectroscopy of molecular aggregates: Trimers, dimers, and monomers

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. Green open access

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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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