Non-Bonded Radii of the Atoms Under Compression
Artikel i vetenskaplig tidskrift, 2020

Abstract: We present quantum mechanical estimates for non-bonded, van der Waals-like, radii of 93 atoms in a pressure range from 0 to 300 gigapascal. Trends in radii are largely maintained under pressure, but atoms also change place in their relative size ordering. Multiple isobaric contractions of radii are predicted and are explained by pressure-induced changes to the electronic ground state configurations of the atoms. The presented radii are predictive of drastically different chemistry under high pressure and permit an extension of chemical thinking to different thermodynamic regimes. For example, they can aid in assignment of bonded and non-bonded contacts, for distinguishing molecular entities, and for estimating available space inside compressed materials. All data has been made available in an interactive web application.

atomic properties

high pressure

condensed matter

electronic structure

van der Waals radii

Författare

Martin Rahm

Chalmers, Kemi och kemiteknik, Kemi och biokemi

Mattias Ångqvist

Chalmers, Fysik, Material- och ytteori

Magnus Rahm

Chalmers, Fysik, Kondenserad materie- och materialteori

Paul Erhart

Chalmers, Fysik, Kondenserad materie- och materialteori

Roberto Cammi

Universita degli Studi di Parma

ChemPhysChem

1439-4235 (ISSN) 1439-7641 (eISSN)

Vol. 21 21 2441-2453

Ämneskategorier

Atom- och molekylfysik och optik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1002/cphc.202000624

Mer information

Senast uppdaterat

2020-11-12