Atomic Correlation Energy from the Electron Density at the Nucleus

Autor:	Robert G. Parr, Shubin Liu
Rok vydání:	2007
Předmět:	Condensed Matter::Quantum Gases Mass number Chemistry Electron Kinetic energy Potential energy Ion Physics::Atomic and Molecular Clusters Physics::Atomic Physics Atomic number Physical and Theoretical Chemistry Atomic physics Effective atomic number Atomic spacing
Zdroj:	The Journal of Physical Chemistry A. 111:10422-10425
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp073322z
Popis:	Ground-state atomic correlation energies, and their kinetic energy and potential energy components, are shown to be well-represented by empirical formulas of the form CNrho(0)Z(-gamma), where C and gamma are constants that are largely invariant within various sets of atoms and positive ions, Z is the atomic number, N is the number of electrons, and rho(0) is the electron density at the nucleus. Results are given for neutral atoms, singly charged positive ions, and many isoelectronic series-315 atomic species in all.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::991ce284f07cc9eb5d89910a9fe30ac8 https://doi.org/10.1021/jp073322z Zobrazit plný text záznamu