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Bond functions and the topological properties of the bonds (1995)

Sierraalta, Anibal ; Boves, Mirixa

Springer

Structural chemistry 6 (1995), S. 333-337

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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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