Atomic/Ionic Radius as Mathematical Limit of System
Energy Evolution
Posted on 2019-01-11 - 03:30
The classical, in its nature, concept
of atomic or ionic radii,
although profitable in many fields, is represented by an ambiguous
choice of formulations. In this work, we propose a definition of atomic
and ionic radii rooted in chemical principles and conceptual density
functional theories. The estimation based on electron density fundamental
response functions has been successfully tested. The generalized approach
has been shown to be applicable to atoms in any oxidation state. The
radii display good correlation with classical estimates, such as Shannon.
The atomic and ionic radii obtained according to this scheme are directly
comparable between different elements, without any adjustment procedures
requiring fitting constants. The definition also has a clear physical
interpretation, which supports understanding of size-related phenomena
and trends.
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Szarek, Paweł; Chlebicki, Andrzej; Grochala, Wojciech (2019). Atomic/Ionic Radius as Mathematical Limit of System
Energy Evolution. ACS Publications. Collection. https://doi.org/10.1021/acs.jpca.8b08813
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AUTHORS (3)
PS
Paweł Szarek
AC
Andrzej Chlebicki
WG
Wojciech Grochala