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Topological analysis of the current density field in molecules

✍ Scribed by J.A.N.F. Gomes


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
895 KB
Volume
93
Category
Article
ISSN
0022-2860

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Topological analysis of charge density i
✍ C. Sousa; F. Illas; C. Bo; J.M. Poblet πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 560 KB

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 contributio

Topological analysis of electron density
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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