Ab initio MO LCAO UHF calculations of ma
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Jan Almlöf; Anders Lund; Karl-Åke Thuomas
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Article
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1974
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Elsevier Science
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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