id:"swepub:oai:research.chalmers.se:700fff37-c7d6-4bb6-98f5-a1ea5f671981"
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ELECTRONIC AND GEOMETRIC STRUCTURE OF THE CUN CLUSTER ANIONS (N-LESS-THAN-OR-EQUAL-TO-10)
- Åkeby, Hans (author)
- Panas, Itai, 1959 (author)
- Pettersson, Lars G.M. (author)
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- Siegbahn, Per E.M. (author)
- Wahlgren, Ulf (author)
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- 1990
- 1990
- English.
- In: Journal of Physical Chemistry. - 0022-3654. ; 94:14, s. 5471-5477
- Journal article (peer-reviewed)
Abstract
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- The structures of the anionic Cu, clusters with n I 10 have been investigated by using correlated wave functions includingthe effects of core (3d)-valence correlation through a model operator. The Cu core orbitals (including 3d) are describedby an effective core potential (ECP). The accuracy of both the ECP description and the treatment of corevalence correlationeffects is established by comparing with all-electron calculations for the smaller clusters. Recent experimental data for theelectron detachment energy (EDE) and HOMO-LUMO separations is combined with the computed total energies to establishthe structure of the observed Cui clusters. The EDE's are found to be strongly structure dependent, which is used to determinewhich of the low-lying structures is observed experimentally.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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