Artículo
Electron-pair entropic and complexity measures in atomic systems
Autor/es | López Rosa, Sheila
López Martín, Adrián Antolín Coma, Juan Angulo Ibáñez, Juan Carlos |
Departamento | Universidad de Sevilla. Departamento de Física Aplicada II |
Fecha de publicación | 2019 |
Fecha de depósito | 2024-01-29 |
Publicado en |
|
Resumen | The two-electron atomic densities are analysed in both position and momentum spaces in terms of different information-theoretic measures, such as disequilibrium, Shannon entropy, shape complexity and its corresponding ... The two-electron atomic densities are analysed in both position and momentum spaces in terms of different information-theoretic measures, such as disequilibrium, Shannon entropy, shape complexity and its corresponding information plane. This study is conveyed throughout the Periodic Table and the obtained results are discussed in terms of varied atomic properties such as (i) atomic charge, (ii) shell filling patterns and (iii) electronic correlation. A detailed discussion on how these properties modify in a particular manner the electron density structure when considering a one-electron or a two-electron density description is conducted. |
Agencias financiadoras | Junta de Andalucía Ministerio de Economía y Competitividad (MINECO). España European Commission (EC). Fondo Europeo de Desarrollo Regional (FEDER) |
Identificador del proyecto | FQM-4643
FQM-7276 FQM-239 FIS2014-59311P |
Cita | López Rosa, S., López Martín, A., Antolín Coma, J. y Angulo Ibáñez, J.C. (2019). Electron-pair entropic and complexity measures in atomic systems. International Journal of Quantum Chemistry, 119(7) (e25861). https://doi.org/10.1002/qua.25861. |
Ficheros | Tamaño | Formato | Ver | Descripción |
---|---|---|---|---|
Electron-pair entropic and ... | 585.1Kb | [PDF] | Ver/ | Versión aceptada |