Abstract
Comparative calculations, using five different basis sets of contracted Gaussian functions, of the geometry, bonding and hyperfine coupling constants of BF2 are reported. The best calculation, using a near Hartree-Fock atomic basis, predicts a bond angle of 120° and a bond length of 2.50 a.u. (=1.32 Å) for the X 2 A 1 ground state. The geometries of three low-lying excited states are also presented.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Richards, W. G., Walker, T. E., Hinkley, R. K.: A bibliography of ab initio molecular wave functions. Oxford: Oxford University Press, 1971.
Lynaugh, N., Lloyd, D. R., Guest, M. F., Hall, M. B., Hillier, I. H.: J. Chem. Soc. Farad. II, 68, 2192 (1972)
Krishnamachari, S. L. N. G., Narasimham, N. A., Singh, M.: Proc. Int. Conf. Spectr. (Bombay 1967), 1, 181
Hesser, J. E., Dressier, K.: J. Chem. Phys. 47, 3443 (1967)
Nelson, W., Gordy, W.: J. Chem. Phys. 51, 4710 (1969)
Nielsen, R. P., Wagner, C. D., Campanule, V. A., Wilson, J. N.: Advan. Chem. Ser. 54, 168 (1966)
Zhidomirov, G. M., Chuvylkin, N. D.: Chem. Phys. Letters 14, 52 (1972)
Pople, J. A., Beveridge, D. L.: Approximate molecular orbital theory. New York: McGraw-Hill, 1970
Zaucer, M., Ažman, A.: Croat. Chem. Acta 43, 139 (1971)
McCain, D. C., Palke, W. E.: J. Chem. Phys. 56, 4957 (1972)
Nagarajan, G.: Australian J. Chem. 16, 717 (1963)
Veillard, A., IBMOL IV special report, IBM, San Jose, 1968
Clementi, E., Mehl, J., IBMOL-5 program, IBM, San Jose, 1971
Thomson, C., Brotchie, D. A.: Chem. Phys. Letters 16, 573 (1972)
Veillard, A.: Personal communication
Hillier, I. H., Saunders, V. R.: Int. J. Quant. Chem. 4, 503 (1970)
Burnelle, L., May, A. M., Gangi, R. A.: J. Chem. Phys. 49, 561 (1968)
Fraga, S., Ransil, B. J.: J. Chem. Phys. 36, 1127 (1962)
Nesbet, R. K.: J. Chem. Phys. 40, 3619 (1964)
Huo, W. M.: J. Chem. Phys. 43, 624 (1965)
Armstrong, D. R., Perkins, P. G.: Theoret. Chim. Acta 15, 413 (1969)
Schwartz,M.E., Allen,L.C: J. Am. Chem. Soc. 92, 1466 (1970)
Goutier, D., Burnelle, L. A.: Chem. Phys. Letters 18, 460 (1973)
Rothenberg, S., Schaefer, H. F.: J. Am. Chem. Soc. 95, 2095 (1973)
Dunning, T. H.: J. Chem. Phys. 53, 2823 (1970)
Thomson, C.: Submitted for publication
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Thomson, C., Brotchie, D.A. An ab initio investigation of the geometry, bonding and coupling constants of BF2 . Theoret. Chim. Acta 32, 101–109 (1973). https://doi.org/10.1007/BF00528483
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00528483