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Importance of exchange effects in the deformation of interacting ions

✍ Scribed by Maciej Gutowski; Małgorzata Ka̧lkol; Lucjan Piela

Book ID
104581024
Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
594 KB
Volume
23
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

In calculations for liquids or solids one often considers a limited cluster of atoms or molecules in the electrostatic field of their environment. In this paper possibilities of improving this model by inclusion of the exchange deformation potential are shown. The reported numerical results for the LiF and NaF molecules as well as for the LiF and NaF perfect crystals indicate the importance of the exchange deformation effects.

📜 SIMILAR VOLUMES

Approximate exchange and electrostatic i
Approximate exchange and electrostatic interaction energies of deformed ions
✍ Maciej Gutowski; Małgorzata Kąkol; Jan Andzelm; Lucjan Piela 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 535 KB

## Abstract Computation of exchange‐polarization and electrostatic‐polarization interaction energies between ions is the most expensive step in __ab initio__ investigations of the properties of perfect and imperfect ionic crystals. In the present paper approximate formulas are proposed for these qu