This work presents optical photodissociation spectra of the Ag6+ and the Ag8+ 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.
|Journal||European Physical Journal D|
|Publication status||Published - 10 Jun 2015|
- Molecular Physics and Chemical Physics
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics