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Varying Electronic ...
Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation
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- Cammi, Roberto (author)
- Universita degli Studi di Parma,University of Parma
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- Rahm, Martin, 1982 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Hoffmann, Roald (author)
- Cornell University
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- Ashcroft, N. W. (author)
- Cornell University
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(creator_code:org_t)
- 2020-06-18
- 2020
- English.
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In: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9626 .- 1549-9618. ; 16:8, s. 5047-5056
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Abstract
Subject headings
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- A quantum chemical model for the study of the electronic structure of compressed atoms lends itself to a perturbation-theoretic analysis. It is shown, both analytically and numerically, that the increase of the electronic energy with increasing compression depends on the electronic configuration, as a result of the variable spatial extent of the atomic orbitals involved. The different destabilization of the electronic states may lead to an isobaric change of the ground-state electronic configuration, and the same first-order model paves the way to a simple thermodynamical interpretation of this process.
Subject headings
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (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)
Publication and Content Type
- art (subject category)
- ref (subject category)
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