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Ab initio MO LCAO UHF calculations of magnetic hyperfine interactions in NO3 and NO2−3. Hyperfine and quadrupole couplings from endor data for NO2−3

✍ Scribed by Anders Lund; Karl-Åke Thuomas

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 420 KB
Volume: 44
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80730-0

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✦ Synopsis

hb mitio methods, the unrcstrictcd IIartrcc-Fock approximation, have been used to detenninc cquihbrium geomctrics and magnetic hypcrfine couplings of NO, and NO, 2-. The electric quadrupole couplmg constants of NOT are evatuated both thcorctlcolly by Uiil' and expcrimcntally using a new method for analyzing ENIIOK data. The geometries and coupling constants for NO, and CO: have been rccalculatcd.

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Ab initio MO LCAO UHF calculations of magnetic hyperfine interactions in σ radicals. Isotropic and anisotropic couplings of NO2 and CO2−

✍ Jan Almlöf; Anders Lund; Karl-Åke Thuomas 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 350 KB

The magnetic hype&e coupling constants in NO2 and CO, have been computed by ab initio methods. Spin annihfition is found to be essential in order to obtain useful results for the dipolar couplings, but has much Less influence on the isotropic couplings. The electric quadrupole coupling constants hav