𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Topological analysis of charge density in ionic solids

✍ Scribed by C. Sousa; F. Illas; C. Bo; J.M. Poblet

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
560 KB
Volume
215
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Topological analysis of charge density is presented for cluster models simulating ionic oxides such as MgO and A&O+ Use of the constrained space orbital variation method for the clusters embedded in different Madelung fields permits us to develop the energy in various physical meaningful contributions and establish that our results are not biased to the ionic description. Although the energy decrease due to charge donation from the anions to the cation is somehow larger for AlsO3 than for MgO, both Laplacian maps and integration of charge density on the topological atomic regions are consistent with an ionic picture of the chemical bond in both compounds. Moreover, integrated net charges are very close to the tkll ionic value. In summary, topological analysis strongly suggests that these two oxides have to be regarded as essentially ionic solids with very small participation of covalent

πŸ“œ SIMILAR VOLUMES

Topological analysis of electron density
Topological analysis of electron density in depleted homopolar chemical bonds
✍ Llusar, Rosa; BeltrοΏ½n, Armando; AndrοΏ½s, Juan; Noury, StοΏ½phane; Silvi, Bernard πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 227 KB πŸ‘ 1 views

Except for the case of van der Waals interactions, homopolar bonds are covalent and therefore a concentration of the electron density is expected at the bond midpoint. Many experimental and theoretical studies have reported standard deformation density maps and molecular density minus spherical atom

A study of the charge density in ionic m
A study of the charge density in ionic molecules containing Fβˆ’
✍ Gregory Miecznik; Chris H. Greene πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 472 KB

The structure of ionic molecules containing F-is analyzed in a model calculation of He2+F -. We study the anisotropic charge distribution and calculate multipole fields deriving from the F-polarization by the positively charged ion. The Fpolarization is expected to significantly contribute to intera

Model calculation of the spin density fo
Model calculation of the spin density for trapped muonium in ionic solids
✍ Yoshihiro Mizukami; George G. Hall πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 328 KB

A previously developed perturbation formula for calculating the spin density of trapped normal muonium in diamond is applied to the trapped muoniutn in the ionic solids of MgO, KC1 and KBr. To obtain an improved molecular electrostatic potential (MEP) inside the cubic lattice, we performed MO calcul