Combining quantum mechanics and interato
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Joachim Sauer; Marek Sierka
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Article
📅
2000
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John Wiley and Sons
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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