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Title: Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au{sub 3}{sup −}

We use the scalar relativistic ionized equation-of-motion coupled-cluster approaches, correlating valence and semi-core electrons and including up to 3-hole-2-particle terms in the ionizing operator, to investigate the photoelectron spectrum of Au{sub 3}{sup −}. We provide an accurate assignment of peaks and shoulders in the experimental photoelectron spectrum of Au{sub 3}{sup −} for the first time.
Authors:
;  [1] ;  [1] ;  [2] ;  [3] ;  [4]
  1. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States)
  2. (Japan)
  3. Institute for Molecular Science and Research Center for Computational Science, Okazaki 444-8585 (Japan)
  4. (ESICB), Kyoto University, Kyoto 615-8245 (Japan)
Publication Date:
OSTI Identifier:
22308354
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRONS; EQUATIONS OF MOTION; PARTICLES; PEAKS; PHOTOELECTRON SPECTROSCOPY; RELATIVISTIC RANGE