✦ LIBER ✦
Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems
✍ Scribed by C. Sousa; J. Casanovas; J. Rubio; F. Illas
- Publisher
- John Wiley and Sons
- Year
- 1993
- Tongue
- English
- Weight
- 481 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A simple procedure devised to obtain optimized point charges to represent the Madelung potential is reported and applied to six different crystal structures occurring in ionic systems. Their use in ab initio cluster model calculations is discussed through some selected examples and results compared with those arising from the use of the well-known Evjen method.