By applying XP-PCM and conceptual DFT to atoms of the main group elements elements hydrogen to krypton, the first order response function with respect to the pressure is identified as the electronic volume. The derived electronic radii correlate well with known sets of atomic radii, indicating it as a valid measure of the system extension. This interpretation allows to explain the trends observed for the ionization potentials, electron affinities and electronegativity, all decreasing under pressure. Additionally, the atom-based model used here, succeeds in retrieving some striking findings in high pressure chemistry. The chemical hardness on the other hand was found to increase with pressure and its inverse cube (i.e. the softness) correlates well with the isotropic polarizability for different elements under pressure.
Finally, as a local descriptor, the electron density is analysed under pressure, finding a clear translocation of electron density from the peripheral to the internal regions of atoms. Three different analysis methods, including two rooted in information theory, all find unbiased periodic behavior in the density of elements under pressure with elements early on in a period displaying a more sensitive response to external pressure than their later counterparts.
|Number of pages||1|
|Publication status||Published - 23 Jun 2022|
|Event||12th Congress on Electronic Structure: Principles and Applications - Vigo, Spain|
Duration: 21 Jun 2022 → 24 Jun 2022
|Conference||12th Congress on Electronic Structure: Principles and Applications|
|Period||21/06/22 → 24/06/22|
- conceptual density functional theory
- high pressure chemistry
FingerprintDive into the research topics of 'Conceptual Density Functional Theory under Pressure: XP-PCM Method Applied to Atoms'. Together they form a unique fingerprint.
Eeckhoudt, Jochen (Recipient), 23 Jun 2022
Prize: Prize (including medals and awards)File