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
Artikel i vetenskaplig tidskrift, 2020

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.

Författare

Roberto Cammi

Universita degli Studi di Parma

Martin Rahm

Chalmers, Kemi och kemiteknik, Kemi och biokemi

Roald Hoffmann

Cornell University

N. W. Ashcroft

Cornell University

Journal of Chemical Theory and Computation

1549-9618 (ISSN) 1549-9626 (eISSN)

Vol. 16 8 5047-5056

Ämneskategorier

Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1021/acs.jctc.0c00443

PubMed

32551592

Mer information

Senast uppdaterat

2020-11-05