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Abstract: $B$ functions are a class of relatively complicated exponentially decayingbasis functions. Since the molecular multicenter integrals of the much simplerSlater-type functions are notoriously difficult, it is not at all obvious why$B$ functions should offer any advantages. However, $B$ functions have Fouriertransforms of exceptional simplicity, which greatly simplifies many of theirmolecular multicenter integrals. This article discusses the historicaldevelopment of $B$ functions from the perspective of the interaction betweenmathematics and theoretical chemistry, which traditionally has not been verygood. Nevertheless, future progress in theoretical chemistry depends very muchon a fertile interaction with neighboring disciplines.



Autor: Ernst Joachim Weniger

Fuente: https://arxiv.org/







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