Evaluation of molecular integrals in a basis of travelling orbitals

Abstract

All integrals which arise when momentum-transfer phase factors are introduced in the molecular approach to atomic collisions can be evaluated analytically, provided that an atomic basis set of GTOs is used for the energy calculations. The authors present general closed-form formulae which are numerically stable, and can be coded directly for the automatic computation of the integrals. They expect their analysis to encourage workers to study explicitly the effect of momentum transfer in cross section calculations, even for complex systems.