Chemical concepts and quantum mechanics: Heuristic concepts are indispensable tools to give the almost boundless body of knowledge in chemistry an ordered structure and to present it didactically. Many of these concepts were developed without a full understanding of their physical backgrounds. Pulling together results from quantum chemical calculations and conceptual quantities is not always straightforward and requires close consideration of the definition of the quantity in question.
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Jansen et al. (2008) studied this question.
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