Abstract
The effect of bond functions on the topological properties of the bonds is studied by performing Hartree-Fock calculations for O2, Cl2, F2, CN−, N2 and LiCl molecules. The results show that bond functions increse the degree of covalency of the bonds and the electronic density at the (3, −1) bond critical point. This effect is quite noticeable for intermediate interactions molecules (F2 and CN−) where a\(\nabla _{\rho _{crit} }^2< 0\) is obtained instead of a positive value. The optimal position of the bond functions seems to be at or near the (3, −1) bond critical point.
Similar content being viewed by others
References
Bader, R. F. W.; Essén, H.J. Chem. Phys. 1984,80, 1934–1959.
Bader, R. F. W.Atoms in Molecule: a Quantum Theory; Oxford University Press: Oxford, England, 1990; Chap. 7. Bader, R. F. W.; Nguyen-Dang, T. I.; Tal, Y.Israel J. Chem. 1980,19, 8–29.
Cioslowski, J.; Hay, P. J., Ritchie, J. P.J. Phys. Chem. 1990,94, 148–151.
Bo, C.; Poblet, J. M.; Bénard, M.Chem. Phys. Letter. 1990,169, 89–96.
Barclay, V. J.; Wright, J. S.J. Comput. Chem. 1991,12, 690–696.
Wright, J. S.; Barclay, V. J.J. Comput. Chem. 1991,21, 697–704.
Martin, J. M. L.; Francois, J. P.; Gijbels, R.J. Comput. Chem. 1989,10, 152–162;Chem. Phys. Lett. 1989,157, 217–223;Chem. Phys. Lett. 1989,163, 387–391.
Tao, F. M.J. Chem. Phys. 1993,98, 2481–2483.
Tao, F. M.Chem. Phys. Letter 1993,206, 560–564.
Tao, F. M.J. Chem. Phys. 1994,100, 3645–3650.
Bauschlicher, Jr. C. W.Chem. Phys. Letter 1980,74, 277–281.
Bauschlicher, Jr. C. W.Chem. Phys. Lett. 1985,122, 572–576.
Dunning, Jr. T. H.; Hay, P. J.Methods of Electronic Structures Theory; Plenum Press: New York, 1977; Chap. 1.
Hehre, W. J.; Ditchfield, R.; Pople, J. A.J. Chem. Phys. 1972,56, 2257–2261.
Biegler-Konig, F. W.; Bader, R. F. W.; Tang, T-H.J. Comput. Chem. 1982,3, 317–328.
Sierraalta, A.; Ruette, F.J. Comput. Chem. 1994,15, 313–321.
Low, A. A.; Hall, M. B.Inorg. Chem. 1993,32, 3880–3889.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Sierraalta, A., Boves, M. Bond functions and the topological properties of the bonds. Struct Chem 6, 333–337 (1995). https://doi.org/10.1007/BF02293127
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF02293127