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• W2010233588 abstract "Assuming the Mulliken electronegativity density functional theory (DFT) formulation as the primary structural information on atomic systems, we propose a new atomic radii quantitative definition and scale. The radii scale based on DFT first principles is further used to evaluate the atomic diamagnetic susceptibility, polarizability, and chemical hardness. A new chemical hardness expression in terms of atomic radius is also given. The investigated quantities show that periodic trends prove the reliability of the proposed radii definition. Moreover, the proposed method to calculate size of atoms is useful for the theoretical prediction of several size-dependent physicochemical properties." @default.
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• W2010233588 date "2003-06-17" @default.
• W2010233588 modified "2023-10-02" @default.
• W2010233588 title "Atomic Radii Scale and Related Size Properties from Density Functional Electronegativity Formulation" @default.
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• W2010233588 doi "https://doi.org/10.1021/jp027492h" @default.
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