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  • Bond functions  (1)
  • Key words: Electron density  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Bond functions and the topological properties of the bonds (1995)
    Springer
    Structural chemistry 6 (1995), S. 333-337 
    Details
    ISSN: 1572-9001
    Keywords: Bond functions ; topology ; Laplacian ; bond properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02293127
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  • 2
    Electronic Resource
    Electronic Resource
    Diatomic interaction energies in the topological theory of atoms in molecules (1997)
    Springer
    Theoretica chimica acta 95 (1997), S. 1-12 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Electron density ; Binding energy ; Interaction energy ; Topological theory ; Charge density
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  A partitioning of the ab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function L˜(2, 1; 1, 2)=γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree–Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050179
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