Abstract
For a number of free radicals the results of non-empirical (ab initio) and semi-empirical (INDO, DEPAC, CNDO/SP) calculations of the isotropic hyperfine coupling constants are compared.
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Cook, D. B., Hinchliffe, A., Palmieri, P.: Chem. Physics Letters3, 223 (1969).
Claxton, T. A.: Trans. Faraday Soc.66, 1537, 1540 (1970).
Claxton, T. A., McWilliams, D., Smith, N. A.: Chem. Physics Letters4, 505 (1970).
Claxton, T. A.: Int. J. quant. Chemistry4, 337 (1970).
Claxton, T. A.: Chem. Physics Letters4, 469 (1969).
Claxton, T. A.: Trans. Faraday Soc.67, 897 (1971).
Claxton, T. A., Smith, N. A.: Trans. Faraday Soc.67, 1859 (1971).
Veillard, H., Rees, B.: Chem. Physics Letters8, 267 (1971).
Salotto, A. W., Burnelle, L.: J. chem. Physics53, 333 (1970).
Meyer, W.: J. chem. Physics51, 5149 (1969).
Pople, J. A., Beveridge, D. L., Dobosh, P. A.: J. chem. Physics47, 2026 (1967).
Gordon, M. S., Pople, J. A.: J. chem. Physics49, 4643 (1968).
Newton, M. D., Lathan, W. A., Hehre, W. J., Pople, J. A.: J. chem. Physics52, 4064 (1970).
Hehre, W. J., Ditchfield, R., Pople, J. A.: J. chem. Physics53, 932 (1970).
Lathan, W. A., Hehre, W. J., Pople, J. A.: J. Amer. chem. Soc.93, 808 (1971).
Pople, J. A.: Accounts Chem. Res.3, 217 (1970).
Adam, F. C., Laidlaw, W. G.: Austral. J. Chem.19, 897 (1966).
Benson, H. G., Hudson, A.: Molecular Physics20, 185 (1971).
Chuvylkin, N. D., Zhidomirov, G. M.: Zh. Strukt. Khim.13, 236 (1972).
Beveridge, D. L., Guth, E.: J. chem. Physics55, 458 (1971).
Chuvylkin, N. D., Zhidomirov, G. M., Schastnev, P. V.: Zh. Strukt. Khim.13, 602 (1972).
Zhidomirov, G. M., Chuvylkin, N. D.: Chem. Physics Letters14, 52 (1972).
Longuet-Higgins, H. C., Pople, J. A.: Proc. physic. Soc. (London) A68, 591 (1955).
Pople, J. A., Segal, G. A.: J. chem. Physics44, 3289 (1966).
Coulson, C. A., Longuet-Higgins, H. C.: Proc. Roy. Soc. (London) A191, 39 (1947).
Pople, J. A., Beveridge, D. L., Dobosh, P. A.: J. Amer. chem. Soc.90, 4201 (1968).
Atkins, P. W., Symons, M. C. R.: The structure of inorganic radicals. Amsterdam 1967.
Pople, J. A., Gordon, M.: J. Amer. chem. Soc.89, 4253 (1967).
Chuvylkin, R. W., Schuler, R. H.: J. chem. Physics39, 2147 (1963).
Fessenden, R. W.: J. physic. Chem.71, 74 (1967).
Cochran, E. L., Adrian, F. J., Bowers, V. A.: J. chem. Physics40, 213 (1964).
Kasai, P. H., Hedaya, E., Whippe, E. B.: J. Amer. chem. Soc.91, 4364 (1969).
Easley, W. C., Weltner, W.: J. chem. Physics52, 197 (1970).
Root, K. D. J., Symons, M. C. R., Weatherley, B. C.: Molecular Physics11, 161 (1966).
Symons, M. C. R.: J. chem. Physics55, 1493 (1971).
Holmberg, R. W.: J. chem. Physics51, 3255 (1969).
Bennett, J. E., Mile, B.: Trans. Faraday Soc.67, 1587 (1971).
Cochran, E. L., Adrian, F. J., Bowers, V. A.: J. chem. Physics44, 4626 (1966).
Schlick, S., Silver, B. L., Luz, Z.: J. chem. Physics54, 867 (1971).
Foner, S., Cochran, E., Bowers, V., Jen, C.: Physic. Rev. Letters1, 91 (1958).
Cole, T.: J. chem. Physics35, 1169 (1961).
Adams, J. Q., Nicksic, S. W., Thomas, J. R.: J. chem. Physics45, 654 (1966).
Luz, Z., Reuveni, A., Holmberg, R. W., Silver, B. L.: J. chem. Physics51, 4017 (1969).
Toryiama, K., Iwasaki, M.: J. chem. Physics55, 1890 (1971).
INDO does not support the discovery of H3O, by: Martin, T. W., Swift, L. L.: J. Amer. chem. Soc.93, 2788 (1971);-cf. Chuvylkin, N. D., Zhidomirov, G. M.: Chem. Physics Letters14, 70 (1972).
Catton, C. R., Symons, M. C. R., Wardale, H. W.: J. chem. Soc. A1969, 2622.
Nelson, W., Gordy, W.: J. chem. Physics51, 4710 (1969).
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Zhidomirov, G.M., Chuvylkin, N.D. Calculations of the isotropic hyperfine coupling constants in free radicals. Theoret. Chim. Acta 30, 197–204 (1973). https://doi.org/10.1007/BF01209767
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DOI: https://doi.org/10.1007/BF01209767