Schemmel, Dominik and Schuetz, Martin (2010) Molecular aniline clusters. II. The low-lying electronic excited states. JOURNAL OF CHEMICAL PHYSICS, 133 (13): 134307. ISSN 0021-9606,
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The lowest electronically excited states of the aniline dimer and trimer related to the lowest pi*<-pi transition of the monomer are investigated by applying time-dependent coupled cluster theory, primarily at the level of the (spin-component-scaled) CC2 model. Minimum energy structures in the vicinity of the Franck-Condon points were determined on the individual potential energy surfaces. For the dimer we find an excimer and a head-to-tail configuration (with the monomers substantially displaced relative to the ground state minimum) for the lowest (dark) and second lowest (bright) states, respectively. The excitation is delocalized on both chromophores for both of these states. For the trimer three distinct minima with quite different hydrogen-bonding arrangements are found for the three lowest states. In strong contrast to the dimer the excitation here is clearly localized on the individual aniline chromophores for each of these three states. One of the three geometries is rather similar to the ground state minimum, while the two others are rather different and thus have presumably quite small Franck-Condon factors. It can be expected that only the electronic origin of the first conformer can eventually be detected in the absorption spectrum of the trimer, provided that it is separated by high-enough barriers from other, energetically lower configurations. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3488227]
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | THE-IDENTITY APPROXIMATION; MODEL CC2; BASIS-SETS; RESOLUTION; DIMER; SPECTROSCOPY; IONS; SPIN; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 08 Jul 2020 08:27 |
| Last Modified: | 08 Jul 2020 08:27 |
| URI: | https://pred.uni-regensburg.de/id/eprint/24015 |
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