Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au{sub 3}{sup −}
Journal Article
·
· Journal of Chemical Physics
- Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States)
- Institute for Molecular Science and Research Center for Computational Science, Okazaki 444-8585 (Japan)
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.
- OSTI ID:
- 22308354
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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