Molecular point charges as derived from infrared intensities and from ab initio calculations
β Scribed by M. Gussoni; C. Castiglioni; G. Zerbi
- Book ID
- 119116697
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 688 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0166-1280
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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