Communication: existence of the doubly excited state that mediates the photoionization of azulene

Communication: existence of the doubly excited state that mediates the photoionization of azulene

We use the high-level electronic structure computations based on the equation-of-motion coupled-cluster (EOMCC) theory to show that the previously postulated [V. Blanchet et al., J. Chem. Phys. 128, 164318 (2008)] doubly excited state of azulene, located below the ionization threshold and mediating...

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Veröffentlicht in:The Journal of chemical physics 2013-05, Vol.138 (20), p.201102-201102
Hauptverfasser: Piecuch, Piotr, Hansen, Jared A, Staedter, David, Faure, Stéphane, Blanchet, Valérie
Format: Artikel
Sprache:eng
Schlagworte:
Azulene
Azulenes - chemistry
Chemical Physics
Electronic structure
Excitation
Excitation spectra
Fingerprints
Ionization
Joining
Life Sciences
Photochemical Processes
Physics
Quantum Theory
Spectroscopy
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Zusammenfassung:We use the high-level electronic structure computations based on the equation-of-motion coupled-cluster (EOMCC) theory to show that the previously postulated [V. Blanchet et al., J. Chem. Phys. 128, 164318 (2008)] doubly excited state of azulene, located below the ionization threshold and mediating the 1 + 2' multi-photon ionization that leads to a Rydberg fingerprint, exists. This supports the crucial role of doubly excited states in the Rydberg fingerprint spectroscopy, while demonstrating the usefulness of EOMCC methods in capturing such states.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4808014