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The reaction between aluminium and dimethyl ether - Comparative study of density functional theory and EPR results
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1998 (English)In: JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, ISSN 0956-5000, Vol. 94, no 6, 777-782 p.Article in journal (Other scientific) Published
Abstract [en]

Stationary points on the surface describing the reaction between aluminium and dimethyl ether (DME) have been located using density functional theory at the B3LYP level with a 6-31G(d,p) basis set. Hyperfine coupling constants (HFCC) of Al and the proton

Place, publisher, year, edition, pages
1998. Vol. 94, no 6, 777-782 p.
Keyword [en]
ELECTRON-SPIN-RESONANCE; MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; ATOM-ETHYLENE; COMPLEX; APPROXIMATION; EXCHANGE; ELEMENTS; ENERGY; BONDS
Identifiers
URN: urn:nbn:se:uu:diva-41435OAI: oai:DiVA.org:uu-41435DiVA: diva2:69336
Note
Eriksson LA, Univ Uppsala, Dept Quantum Chem, Box 518, S-75120 Uppsala, Sweden. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden. Univ Stockholm, Dept Phys, S-11385 Stockholm, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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