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A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1999 (English)In: JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, Vol. 110, no 24, 12059-12069 p.Article in journal (Other scientific) Published
Abstract [en]

Temperature, vibrational, and matrix effects on the geometry and hyperfine coupling constants of the methane and ethane radical cations are investigated with a combined quantum mechanics and molecular dynamics technique. Density-functional theory (the B3L

Place, publisher, year, edition, pages
1999. Vol. 110, no 24, 12059-12069 p.
Keyword [en]
ELECTRON-SPIN-RESONANCE; GAUSSIAN-BASIS SETS; RADICAL CATIONS; ORBITAL METHODS; GROUND-STATE; ORGANIC-MOLECULES; WAVE-FUNCTIONS; NEON MATRICES; FORCE-FIELDS; ETHANE
Identifiers
URN: urn:nbn:se:uu:diva-41139OAI: oai:DiVA.org:uu-41139DiVA: diva2:69040
Note
Wetmore SD, Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada. Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden. Univ Stockholm, Arrhenius Lab, Dept Chem Phys, S-10691 Stockholm, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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