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

Dubecký, M. ; Derian, R. ; Horváthová, L. ; Allan, Michael ; Štich, I.

In: Physical Chemistry Chemical Physics, 2011, vol. 13, p. 20939-20945

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...