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Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study

✍ Scribed by Nachtigallová, Dana; Nachtigall, Petr; Sierka, Marek; Sauer, Joachim


Book ID
126472245
Publisher
Royal Society of Chemistry
Year
1999
Tongue
English
Weight
214 KB
Volume
1
Category
Article
ISSN
1463-9076

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Combining quantum mechanics and interato
✍ Joachim Sauer; Marek Sierka 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 489 KB 👁 2 views

The errors made when large chemical systems are replaced by small models are discussed: interrupted charge transfer, missing structure constraints, neglected long-range interactions. A combined quantum mechanics (QM)-interatomic potential function (Pot) approach is described. Characteristic features