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Communication: Existence of the doubly excited state that mediates the photoionization of azulene
1. V. Blanchet, K. Raffael, G. Turri, B. Chatel, B. Girard, I. A. Garcia, I. Wilkinson, and B. J. Whitaker, J. Chem. Phys. 128, 164318 (2008).
See supplementary material at http://dx.doi.org/10.1063/1.4808014
for the geometries of azulene used in the EOMCC calculations, as compared with other theoretical and experimental data, and the leading excitation amplitudes and oscillator strengths characterizing all of the states listed in Table I. [Supplementary Material]
33. M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam, 2005), pp. 1167–1190.
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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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