Artículo
Mutual information in conjugate spaces for neutral atoms and ions
Autor/es | Angulo Ibáñez, Juan Carlos
López Rosa, Sheila |
Departamento | Universidad de Sevilla. Departamento de Física Aplicada II |
Fecha de publicación | 2022 |
Fecha de depósito | 2022-07-22 |
Publicado en |
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Resumen | The discrepancy among one-electron and two-electron densities for diverseN-electronatomss, enclosing neutral systems (with nuclear chargeZ=N) and charge-one ions (|N−Z|=1), isquantified by means of mutual information,I, ... The discrepancy among one-electron and two-electron densities for diverseN-electronatomss, enclosing neutral systems (with nuclear chargeZ=N) and charge-one ions (|N−Z|=1), isquantified by means of mutual information,I, and Quantum Similarity Index,QSI, in the conjugatespaces position/momentum. These differences can be interpreted as a measure of the electroncorrelation of the system. The analysis is carried out by considering systems with a nuclear chargeup toZ=103and singly charged ions (cations and anions) as far asN=54. The interelectroniccorrelation, for any given system, is quantified through the comparison of its double-variable electronpair density and the product of the respective one-particle densities. An in-depth study along thePeriodic Table reveals the importance, far beyond the weight of the systems considered, of theirshell structure. |
Cita | Angulo Ibáñez, J.C. y López Rosa, S. (2022). Mutual information in conjugate spaces for neutral atoms and ions. Entropy, 24 (2), 1-23. |
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