Complex scaling in two-center wavefunctions

Abstract

In the solution of the three‐body problem by the Born–Oppenheimer separation it is necessary to scale the electronic wavefunctions in order to produce asymptotically correct internuclear potentials. In general, two different scalings are necessary for any particular three‐particle system, corresponding to the two different atoms into which the system may dissociate. Such dual scaling is mandatory for applications to reactive scattering involving both of the different atoms. In the case of equally charged nuclei of unequal mass, the scale parameters are complex numbers.