WFRF:(Ångqvist Mattias 1989)
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- Rahm, Martin,1982Chalmers tekniska högskola,Chalmers University of Technology (author)
Non-Bonded Radii of the Atoms Under Compression
- Article/chapterEnglish2020
Publisher, publication year, extent ...
- 2020-10-15
- Wiley,2020
Numbers
- LIBRIS-ID:oai:research.chalmers.se:e4a0501d-3a0d-49d4-afd2-0d8d48653458
- https://research.chalmers.se/publication/519808URI
- https://doi.org/10.1002/cphc.202000624DOI
Supplementary language notes
- Language:English
- Summary in:English
Part of subdatabase
- SwePubSwePub
Classification
Notes
- 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.
Subject headings and genre
- NATURVETENSKAP Fysik Atom- och molekylfysik och optik hsv//swe
- NATURAL SCIENCES Physical Sciences Atom and Molecular Physics and Optics hsv//eng
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
- NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
- atomic properties
- high pressure
- electronic structure
- van der Waals radii
- condensed matter
Added entries (persons, corporate bodies, meetings, titles ...)
- Ångqvist, Mattias,1989Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)angqvist (author)
- Rahm, Magnus,1990Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)rmagnus (author)
- Erhart, Paul,1978Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)erhart (author)
- Cammi, RobertoUniversita degli Studi di Parma,University of Parma (author)
- Chalmers tekniska högskolaUniversita degli Studi di Parma (creator_code:org_t)
Related titles
- In:ChemPhysChem: Wiley21:21, s. 2441-24531439-76411439-4235
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