Floating Wave Functions for H2+ and H2

Abstract

Floating wave functions using ordinary 1s orbitals are reexamined for both H2+ and H2. Results previously reported in the literature are found to be in error. The newly obtained energies are disappointingly high. It is conjectured that these relatively poor energies are largely the result of the inability of this kind of approximation to give a good representation of the discontinuities in the wave function in the vicinity of the nuclei.