范德瓦尔斯半径
范德瓦尔斯力
原子物理学
原子半径
电子
玻尔模型
原子质量
化学
电子密度
玻尔半径
密度泛函理论
物理
计算化学
分子
量子力学
作者
Martin Rahm,Roald Hoffmann,N. W. Ashcroft
标识
DOI:10.1002/chem.201602949
摘要
Abstract Atomic and cationic radii have been calculated for the first 96 elements, together with selected anionic radii. The metric adopted is the average distance from the nucleus where the electron density falls to 0.001 electrons per bohr 3 , following earlier work by Boyd. Our radii are derived using relativistic all‐electron density functional theory calculations, close to the basis set limit. They offer a systematic quantitative measure of the sizes of non‐interacting atoms, commonly invoked in the rationalization of chemical bonding, structure, and different properties. Remarkably, the atomic radii as defined in this way correlate well with van der Waals radii derived from crystal structures. A rationalization for trends and exceptions in those correlations is provided.
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