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MULTIREFERENCE CONFIGURATION-INTERACTION AND DENSITY-FUNCTIONAL STUDY OF THE AZETIDINE RADICAL-CATION AND THE NEUTRAL AZETIDIN-1-YL RADICAL
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
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1995 (English)In: JOURNAL OF PHYSICAL CHEMISTRY, ISSN 0022-3654, Vol. 99, no 24, 9724-9729 p.Article in journal (Other scientific) Published
Abstract [en]

The geometry and the hyperfine structure of the four-membered rings azetidin-1-yl radical (C3H6N) and azetidine radical cation (C3H6NH+) have been studied. The geometries of both molecules were optimized using Moller-Plesset perturbation theory as well as

Place, publisher, year, edition, pages
1995. Vol. 99, no 24, 9724-9729 p.
Keyword [en]
HYPERFINE COUPLING-CONSTANTS; ELECTRON-SPIN-RESONANCE; ENERGY EXTRAPOLATION; CI CALCULATIONS; ABINITIO; PARAMETERS; MOLECULES; ATOMS
Identifiers
URN: urn:nbn:se:uu:diva-40855OAI: oai:DiVA.org:uu-40855DiVA: diva2:68756
Note
UNIV BONN, INST THEORET & PHYS CHEM, D-53115 BONN, GERMANY. UNIV UPPSALA, DEPT QUANTUM CHEM, S-75120 UPPSALA, SWEDEN.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-16

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