Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling
- Dubecký, M. Institute of Physics, Center for Computational Materials Science, Slovak Academy of Sciences, Bratislava, Slovakia
- Derian, R. Institute of Physics, Center for Computational Materials Science, Slovak Academy of Sciences, Bratislava, Slovakia
- Horváthová, L. Institute of Physics, Center for Computational Materials Science, Slovak Academy of Sciences, Bratislava, Slovakia
- Allan, Michael Department of Chemistry, University of Fribourg, Switzerland
- Štich, I. Institute of Physics, Center for Computational Materials Science, Slovak Academy of Sciences, Bratislava, Slovakia
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17.10.2011
Published in:
- Physical Chemistry Chemical Physics. - 2011, vol. 13, p. 20939-20945
English
Singlet and triplet excited states of trans-azobenzene have been measured in the gas phase by electron energy loss spectroscopy (EELS). In order to interpret the strongly overlapping singlet and triplet bands in the spectra a set of large-scale correlated quantum Monte-Carlo (QMC) simulations was performed. The EELS/QMC combination of methods yields an excellent agreement between theory and experiment and for the two low-lying excited singlet and two low-lying triplet states permitted their unambiguous assignment. In addition, EELS revealed two overlapping electronic states in the band commonly assigned as S2, the lower one with a pronounced vibrational structure, the upper one structureless. Finally, the agreement between theory and experiment was shown to further increase by taking computationally into account the finite temperature effects.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 28400
- DOI 10.1039/C1CP22520K
- Persistent URL
- https://folia.unifr.ch/unifr/documents/302363
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