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J Phys Chem A. 2015 Nov 25;119(47):11504-8. doi: 10.1021/acs.jpca.5b10339. Epub 2015 Nov 16.

Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60.

Author information

1
EaStCHEM, School of Chemistry, University of Edinburgh , Edinburgh EH9 3FJ, U.K.
2
Department of Chemistry, B6c, University of Liège , B4000, Liège, Belgium.

Abstract

The electronic structure and photoinduced dynamics of fullerenes, especially C60, is of great interest because these molecules are model systems for more complex molecules and nanomaterials. In this work we have used Rydberg Fingerprint Spectroscopy to determine the relative ionization intensities from excited SAMO (Rydberg-like) states in C60 as a function of laser wavelength. The relative ionization intensities are then compared to the ratio of the photoionization widths of the Rydberg-like states, computed in time-dependent density functional theory (TD-DFT). The agreement is remarkably good when the same photon order is required to energetically access the excited states. This illustrates the predictive potential of quantum chemistry for studying photoionization of large, complex molecules as well as confirming the assumption that is often made concerning the multiphoton excitation and rapid energy redistribution in the fullerenes.

PMID:
26551039
DOI:
10.1021/acs.jpca.5b10339

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