Can Coulomb Sturmians be used as a basis for N-electron molecular calculations?
A method is proposed for using isoenergetic configurations formed from many-center Coulomb Sturmians as a basis for calculations on N-electron molecules. Such configurations are solutions to an approximate N-electron Schrodinger equation with a weighted potential, and they are thus closely analogous to the Goscinskian configurations that we have used previously to study atomic spectra. We show that when the method is applied to diatomic molecules, all of the relevant integrals are pure functions of the parameter s = kR, and therefore they can be evaluated once and for all and stored.
Avery
John
J
Department of Chemistry, University of Copenhagen. avery.john.s@gmail.com
Avery
James
J