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À propos de : Molecular Fragments in Density Functional Theory        

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  • Molecular Fragments in Density Functional Theory
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  • The second-order density functional approach to the partitioning of the molecular density of Cedillo, Chattaraj,and Parr (Int. J. Quantum Chem.2000, 77, 403−407) is used, together with a local assumption for the functionthat projects the total density into its components, to show that the distribution function adopts a stockholdersform, in terms of the local softness of the isolated fragments, and that the molecular Fukui function is distributedin the molecular fragments in the same proportion as the electronic density.
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