Ab initio potential surface for H4+

Abstract

A portion of the potential surface of H 4 + was calculated with several wavefunctions based on valence bondconfiguration interaction.Polarization and ionized structures were considered. The calculated potential surface shows a long range attraction between H2 and H 2 + which becomes strong at short distances. Calculations were made on a potential hypersurface containing a favorable reaction coordinate for the reaction H 2 + H 2 + → H 3 + + H . Simple wavefunctions without polarization show no long range attraction between H 3 + and H; when polarization is included a long range attraction is found. Calculations with ionized structures and polarization suggest that H 4 + is stable with a binding energy Do =0.85 kcal/mole. Failure to detect H 4 + is attributed to the absence of a mechanism to produce this ion under experimental conditions.