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Optical absorption spectra and structures of Ag 6 + and Ag 8 +

  • A. ShayeghiEmail author
  • D. A. Götz
  • R. L. Johnston
  • R. Schäfer
Regular Article

Abstract

This work presents optical photodissociation spectra of the Ag 6 + and the Ag 8 + clusters in the photon energy range ħω = 1.9–4.4 eV. Experimental spectra are interpreted by means of range separated TDDFT using the LC-ωPBEh and HSE06 functionals, where putative global minimum structures are obtained by the new pool-based Birmingham Cluster Genetic Algorithm, coupled with density functional theory. Structural assignment is facilitated by additionally taking data from previous ion mobility experiments into account. Both functionals reproduce the measured spectra very well, whereas HSE06 shows an almost quantitative agreement, questioning the importance of Hartree-Fock exchange in the long-range part of the range separated functional.

Graphical abstract

Keywords

Molecular Physics and Chemical Physics 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • A. Shayeghi
    • 1
    Email author
  • D. A. Götz
    • 1
  • R. L. Johnston
    • 2
  • R. Schäfer
    • 1
  1. 1.Eduard-Zintl-Institut für Anorganische und Physikalische ChemieTechnische Universität DarmstadtDarmstadtGermany
  2. 2.School of ChemistryUniversity of BirminghamEdgbaston, BirminghamUK

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