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Article Dans Une Revue Computational and Theoretical Chemistry Année : 2020

A rapid method for analyzing the chemical bond from energy densities calculations at the bond critical point

Résumé

The quantum theory atoms in molecules (QTAIM) method has been used in this paper to characterize various bonding interactions in molecules and solid compounds. By using DFT-PAW calculations, complete electron density Laplacian distributions have been obtained and related to energies densities calculated at the bond critical points. From the analysis of these results a simple and rapid method, based solely on local energies densities calculations, is proposed to diagnose the bonding state, the polarizability and the deformation of the charge distribution
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Dates et versions

hal-03230017 , version 1 (08-02-2022)

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Hailong Yang, P. Boulet, Marie-Christine Record. A rapid method for analyzing the chemical bond from energy densities calculations at the bond critical point. Computational and Theoretical Chemistry, 2020, 1178, pp.112784. ⟨10.1016/j.comptc.2020.112784⟩. ⟨hal-03230017⟩
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