Piecewise analytic wavefunctions for bound states and scattering

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Abstract
Methods presented previously [J. Chem. Phys. 51, 14 (1969); Methods Comput. Phys. 10, 81 (1971)] for constructing piecewise analytic (Airy function) solutions to the close‐coupled equations of molecular scattering and bound states are reviewed and developed further. The original formalism is rederived using Green’s function techniques. The first order perturbation integrals are rewritten in a more compact and numerically stable form. A quadrature is presented for integrating products of wavefunctions of unequal diagonal slopes. Numerically efficient techniques are presented for constructing single channel bound state functions and using them in matrix element and overlap integrals.