Molecular Schrouml;dinger Equation. I. Onehyphen;Electron Solutions

摘要

A general form for the wavefunction of a single bound electron moving in the field of arbitrary fixed nuclei is proposed. The use of this wavefunction in the molecular Schrouml;dinger equation results in the exact cancellation of singularities due to the electronmdash;nuclear attractive potential. Illustrations of its application to the first few states of the hydrogen moleculemdash;ion (H2+) as well as information about accuracy and convergence rate are presented.