Wave functions for the hydrogen molecule and molecule ion

Abstract

Calculations have been carried out using wave functions for H2 + and H2 in which polarization of the atomic 1s orbitals is achieved by combining them with off-centre 1s-type orbitals. It is found that for both species the use of this method is not worth while compared with the employment of 2p-type orbitals. This agrees with the conclusions of Geller et al. for H2 +. The magnitudes of the constants for a wide range of internuclear distances have been tabulated and discussed.