WFRF:(Ångqvist Mattias 1989)
Search: WFRF:(Ångqvist Mattias 1989) > Non-Bonded Radii of...
- 3 of 9
- Previous record
- Next record
- To hitlist
Non-Bonded Radii of the Atoms Under Compression
-
- Rahm, Martin, 1982 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Ångqvist, Mattias, 1989 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Rahm, Magnus, 1990 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
- show more...
- show less...
- (creator_code:org_t)
- 2020-10-15
- 2020
- English.
- In: ChemPhysChem. - : Wiley. - 1439-7641 .- 1439-4235. ; 21:21, s. 2441-2453
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- 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
- 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)
Keyword
- atomic properties
- high pressure
- electronic structure
- van der Waals radii
- condensed matter
Publication and Content Type
- art (subject category)
- ref (subject category)
- 3 of 9
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Rahm, Martin, 19 ...
- Ångqvist, Mattia ...
- Rahm, Magnus, 19 ...
- Erhart, Paul, 19 ...
- Cammi, Roberto
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Physical Science ...
- and Atom and Molecul ...
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- and Theoretical Chem ...
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Physical Science ...
- and Condensed Matter ...
- Articles in the publication
- ChemPhysChem
- By the university
- Chalmers University of Technology
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
