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INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
2000 (English)In: JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, Vol. 21, no 14, 1221-1228 p.Article 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 impro

Place, publisher, year, edition, pages
JOHN WILEY & SONS INC , 2000. Vol. 21, no 14, 1221-1228 p.
Keyword [en]
semiempirical calculations; INDO parameters; copper clusters; Cu(100) surface; CO adsorption; C-1S SHAKEUP SPECTRA; SPECTROSCOPY; CU2
URN: urn:nbn:se:uu:diva-36863OAI: oai:DiVA.org:uu-36863DiVA: diva2:64762
Addresses: Persson P, Univ Uppsala, Dept Quantum Chem, Box 518, S-75120 Uppsala, Sweden. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden. Univ Coll Gavle, Gavle, Sweden. Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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