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
A study of the charge density in ionic molecules containing F−
✍ Scribed by Gregory Miecznik; Chris H. Greene
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 472 KB
- Volume
- 258
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
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 interactions between a Rydberg electron and the ionic core in other homologous systems, such as CaF, whose electronic Rydberg states were recently calculated.
📜 SIMILAR VOLUMES
SCF wavefunctions for the azabenzene molecules were analysed to obtain a distributedmultipole description of their charge distributions. This analysis showed that the charge distribution at each carbon and nitrogen atom depends systematically on the nature of the adjacent atoms in the ring.