Abstract
The equilibrium geometry and hyperfine coupling constants in the isoelectronic radicals HBO−, HCO and HCN− have been calculated using the INDO method. The calculated coupling constants are in reasonable agreement with experiment for these σ-radicals, provided the geometry is optimised in the calculations.
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Thomson, C. An INDO investigation of the electronic structure and hyperfine coupling constants of the radicals HBO−, HCO and HCN− . Theoret. Chim. Acta 17, 320–322 (1970). https://doi.org/10.1007/BF00527459
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DOI: https://doi.org/10.1007/BF00527459