Atomic and Ionic Radii of Elements 1-96
Artikel i vetenskaplig tidskrift, 2016

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 bohr3, 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.

chemical descriptors

sizes of the elements

Författare

Roald Hoffmann

N. W. Ashcroft

Chemistry - A European Journal

0947-6539 (ISSN) 1521-3765 (eISSN)

Vol. 22 14625-14632

Ämneskategorier

Teoretisk kemi

Kemi

DOI

10.1002/chem.201602949