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Issue 47, 2011
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Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling

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Abstract

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.

Graphical abstract: Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling

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Publication details

The article was received on 05 Aug 2011, accepted on 28 Sep 2011 and first published on 17 Oct 2011


Article type: Paper
DOI: 10.1039/C1CP22520K
Phys. Chem. Chem. Phys., 2011,13, 20939-20945

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    Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling

    M. Dubecký, R. Derian, L. Horváthová, M. Allan and I. Štich, Phys. Chem. Chem. Phys., 2011, 13, 20939
    DOI: 10.1039/C1CP22520K

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