Born—Oppenheimer Separation for Three-Particle Systems. II. Two-Center Wavefunctions

Abstract

Semianalytic solutions of the Schrödinger equation for the motion of a particle in the static Coulomb field of two other particles are derived in a form suitable for numerical evaluation of the expansion coefficients on an electronic computer. Relevant mathematical aspects and the numerical methods are described. Tables of two-center wavefunctions are made available through the American Documentation Institute. An Appendix describes some ``dynamic scaling'' procedures, designed to facilitate Gaussian elimination and bisection where large-order matrices are involved.