期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 107, 期 28, 页码 5461-5465出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp027492h
关键词
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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.
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