Thermodynamic Calculations of the Debye-Waller Frequency Integrals of Alkaline Earth Fluorides

Self-consistent embedded-cluster calcula

Self-consistent embedded-cluster calculations of the electronic structure of alkaline earth fluorides in the hartree-fock-slater approximation

✍ N. C. Amaral; B. Maffeo; Diana Guenzburger 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 655 KB

## Abstract Molecular orbital calculations are performed for clusters representing the CaF~2~, SrF~2~, and BaF~2~ ionic crystals. The discrete variational method is employed, with the Xα approximation for the exchange interaction; a detailed investigation of different models for embedding the clust