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

Abstract

$B$ 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.

13 pages, LaTeX2e, 0 figures;. To appear in International Journal of Quantum Chemistry (Proceedings of the Conference Odyssey 2008 -- Mathematical and Computational Aspects of Molecular Electronic Structure Calculations Campus Saint-Jean, University of Alberta, Edmonton, Canada, June 2008)

References in corpus (2)

• Mathematical Properties of a New Levin-Type Sequence Transformation Introduced by Č\'ıžek, Zamastil, and Skála. I. Algebraic Theory
• On the Analyticity of Laguerre Series

Cited by in corpus (2)

• Turán type inequalities for Krätzel functions
• Construction of New Generalizations of Wynn's Epsilon and Rho Algorithm by Solving Finite Difference Equations in the Transformation Order