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INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces
University of Gävle, Department of Mathematics, Natural and Computer Sciences, Ämnesavdelningen för naturvetenskap.
2000 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 21, no 14, p. 1221-1228Article in journal (Refereed) Published
Abstract [en]

A new parameterization for copper at the INDO/CI level is presented. Results for excitation energies, ionization potentials, and electron detachment energies are presented for selected copper clusters with up to ten atoms. The parameterization gives improved results for calculations of spectroscopic properties for systems with significant copper-copper interactions, such as clusters and model surfaces. Results for the Ols shakeup of CO attached to Cu(100) model surfaces for the new parameters are compared with experiments and with results obtained using the standard parameters.

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2000. Vol. 21, no 14, p. 1221-1228
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Natural Sciences
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URN: urn:nbn:se:hig:diva-1195DOI: 10.1002/1096-987X(20001115)21ISI: 000089367100001OAI: oai:DiVA.org:hig-1195DiVA, id: diva2:117857
Available from: 2008-01-15 Created: 2008-01-15 Last updated: 2018-03-13Bibliographically approved

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Bustad, Johnny

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