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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Cochran, E. S., Adrian, F. J., Bowers, V. A.: J. chem. Physics 44, 4626 (1966).
Adrian, F. J., Cochran, E. L., Bowers, V. A.: J. chem. Physics 36, 1661 (1962).
Root, K. D. J., Symons, M. C. R., Weatherley, B. C.: Molecular Physics 11, 161 (1966).
Cochran, E. L., Weatherley, B. C., Bowers, V. A., Adrian, F. J.: Bull. Amer. J. Physics 13, 357 (1968).
Catton, R. C., Symons, M. C. R., Wardale, H. W.: J. chem. Soc. (London) (A) 1969, 2622.
Pople, J. A., Beveridge, D. L., Dobosh, P. A.: J. chem. Physics 47, 2026 (1967).
— — —: J. Amer. chem. Soc. 90, 4201 (1968).
Gordon, M. S., Pople, J. A.: J. chem. Physics 49, 4643 (1968).
Ramsay, D. A.: Advances Spectroscopy 1, 1 (1959).
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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