Exact wave functions of HeH2+

Abstract The 1sσ, 2sσ, 2pσ, 2pπ and 3dσ states of HeH2+ are investigated. The main results are given in the form of tables from which the exact wave functions can be obtained. A set of figures showing the behaviour in going from the united atom limit to the separated atoms limit is also presented. The 2pσ state is bound; for it the equilibrium internuclear separation is 2∙059 Å and the dissociation energy is 0∙8496 eV.