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Deuterium isotope effects on rotation of methyl hydrogens. A study of the dimethyl ether radical cation by ESR spectroscopy and ab initio and density functional theory
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
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2000 (English)In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, Vol. 122, no 49, 12281-12288 p.Article in journal (Refereed) Published
Abstract [en]

Deuterium isotope effects on the methyl group conformation and ESR spectra of selectively deuterated dimethyl ether radical cations are demonstrated by employing experimental matrix-isolation ESR techniques in combination with accurate ab initio and densi

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2000. Vol. 122, no 49, 12281-12288 p.
Keyword [en]
MOLECULAR-ORBITAL METHODS; ELECTRON-SPIN-RESONANCE; GAUSSIAN-BASIS SETS; CORRELATION-ENERGY; ROTOR DYNAMICS; NEON MATRICES; APPROXIMATION; ELEMENTS; ABINITIO; METHANE
Identifiers
URN: urn:nbn:se:uu:diva-36870OAI: oai:DiVA.org:uu-36870DiVA: diva2:64769
Note
Addresses: Shiotani M, Hiroshima Univ, Fac Engn, Dept Appl Chem, Higashihiroshima 739, Japan. Hiroshima Univ, Fac Engn, Dept Appl Chem, Higashihiroshima 739, Japan. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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