The shell structure of atoms and the Laplacian of the charge density
- 1 April 1988
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 88 (7) , 4375-4377
- https://doi.org/10.1063/1.454711
Abstract
It is shown that the form of the Laplacian of the charge density provides a more complete resolution of the shell structure of atoms than the radial density function. The complete shell structure is resolved for s-block and most p-block atoms, but only the inner shells are resolved in the d-block elements. The shell structures revealed by the Laplacian of the charge density and the radial density function parallel one another where direct comparison is possible.Keywords
This publication has 7 references indexed in Scilit:
- The characterization of atomic interactionsThe Journal of Chemical Physics, 1984
- Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivityJournal of the American Chemical Society, 1984
- Electron density partitioning in atomsThe Journal of Chemical Physics, 1977
- Separation of core and valence regions in atomsThe Journal of Chemical Physics, 1976
- The shell structure of atomsJournal of Physics B: Atomic and Molecular Physics, 1976
- Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables, 1974
- The Investigation of Electron Distribution in Atoms by Electron DiffractionPhysical Review B, 1953