Nodal surfaces of the wave functions of the hydrogen molecule in the triplet state 3Σu +

Abstract

For molecular hydrogen in the triplet state 3Σu+, the nodal surfaces of the wave function corresponding to the minimum basis set of Slater orbitals in the Hartree—Fock approximation and those of the wave function used in calculations by the diffusion quantum Monte Carlo method were plotted and analyzed. Taking account of the condition for antisymmetrical wave function of the triplet state 3S of He atom, the Hartree-Fock approximation in the minimum basis set of one-electron orbitals is inappropriate for a priori determination of the nodal surfaces of many-electron wave functions (MWF). An MWF quantum chemical method developed by the authors is outlined. The alternative nodal surfaces for H2 (3Σu+) a priori specified in this method are presented.