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Communication: Existence of the doubly excited state that mediates the photoionization of azulene
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/content/aip/journal/jcp/138/20/10.1063/1.4808014
2013-05-29
2014-08-23

Abstract

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 (Year: 2008)10.1063/1.2913167] 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.

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Scitation: Communication: Existence of the doubly excited state that mediates the photoionization of azulene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4808014
10.1063/1.4808014
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