Molecular Schrouml;dinger Equation. IV. Results for Onehyphen; and Twohyphen;Electron Systems

摘要

A general form, based upon configuration interactions, but including correlation to hasten convergence, is proposed for twohyphen;electron wavefunctions. The advantages of the correlation treatment developed include the ability to remove the singularity in the interelectronic potential from the Schrouml;dinger equation. The results of sample calculations for hydride ion and helium are presented.In addition, the results obtained in the application of our onehyphen; and twohyphen;electron treatments to the systems HeH++, HeH+, and linear and triangular H3++and H3+are discussed in detail, the accurate potential energy surfaces for the latter molecules having been elucidated.