Abstract
A new formula for the Fourier transform (FT) of a two-center RBF (reduced Bessel function) charge distribution permitting partial-wave analysis is derived with the use of Feynman's identity. This formula is valid for all quantum numbers. It is also independent of the orientation of the coordinate axes. A new representation for the two-center overlap integral (to which the kinetic energy, two-center attraction and Coulomb repulsion integrals can be readily reduced) and for the three-center attraction integral is obtained with the help of the FT. It is stable for all values of the orbital exponents. The method developed by Graovac et al. for computing repulsion integrals for $s$ states is generalized to include all states. Numerical test values of several one- and two-electron integrals are also reported. A strategy which should enhance the efficiency of computation by making maximal use of the FT's already computed is suggested.
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