The strange history of B functions or how theoretical chemists and mathematicians do (not) interact

Details The strange history of B functions or how theoretical chemists and mathematicians do (not) interact The strange history of B functions or how theoretical chemists and mathematicians do (not) interact

2008-11-20

arxiv.org/abs/0811.3406v1

Physics

Chemical Physics

13 pages, LaTeX2e, 0 figures;. To appear in International Journal of Quantum Chemistry (Proceedings of the Conference Odyssey

Scientific paper

$B$ functions are a class of relatively complicated exponentially decaying basis functions. Since the molecular multicenter integrals of the much simpler Slater-type functions are notoriously difficult, it is not at all obvious why $B$ functions should offer any advantages. However, $B$ functions have Fourier transforms of exceptional simplicity, which greatly simplifies many of their molecular multicenter integrals. This article discusses the historical development of $B$ functions from the perspective of the interaction between mathematics and theoretical chemistry, which traditionally has not been very good. Nevertheless, future progress in theoretical chemistry depends very much on a fertile interaction with neighboring disciplines.

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