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Theoretical investigation of the reaction between aluminum and propene. Comparison between calculated and experimental ESR results
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1997 (English)In: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 101, no 26, 4814-4820 p.Article in journal (Other scientific) Published
Abstract [en]

Stationary points on the potential energy surface describing the reaction between aluminum and propene have been optimized at the MP2 and DFT (B3LYP, BLYP, BP86, and PWP86) levels using the 6-31G(d,p) basis set, including ZPE and BSSE corrections. All met

Place, publisher, year, edition, pages
1997. Vol. 101, no 26, 4814-4820 p.
Keyword [en]
ELECTRON-SPIN-RESONANCE; MOLECULAR-ORBITAL METHODS; DENSITY FUNCTIONAL THEORY; GAUSSIAN-BASIS SETS; PARAMAGNETIC RESONANCE; SEMIEMPIRICAL METHODS; CORRELATION-ENERGY; EXCHANGE-ENERGY; ATOM-ETHYLENE; APPROXIMATION
Identifiers
URN: urn:nbn:se:uu:diva-41592OAI: oai:DiVA.org:uu-41592DiVA: diva2:69493
Note
Fangstrom T, UNIV UPPSALA, DEPT QUANTUM CHEM, BOX 518, S-75120 UPPSALA, SWEDEN. UNIV STOCKHOLM, DEPT PHYS, S-11385 STOCKHOLM, SWEDEN.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-15

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