Abstract
A brief review of work on an analytical solution to three center nuclear attraction integrals and relationship among selected auxiliary functions is presented. The review is preceded by an outline of a few concepts from graph theory -- the subject of current intensive interest of the author. Graphs already play useful role in molecular calculations, even in some problems involving molecular integrals and graph theory deserves a better exposure. In the spirit of graph theoretical tradition, the problem of solving of four center integrals has been here exalted to a conjecture that such integrals can be evaluated analytically. While believers will try to prove the conjecture, now there is also a burden on non-believers to disprove it! In a more solemn direction, the contribution suggests that overlap integrals play a role of auxiliary functions and some hope is expressed that additional molecular integrals will be expressed in terms of general overlap integrals or as some function of overlap integrals.
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© 1982 D. Reidel Publishing Company, Dordrecht, Holland
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Randic, M. (1982). On Auxiliary Functions in Molecular Integrals. In: Weatherford, C.A., Jones, H.W. (eds) ETO Multicenter Molecular Integrals. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7921-5_14
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