Molecular Schrödinger Equation. IV. Results for One- and Two-Electron Systems

Abstract

A general form, based upon configuration interactions, but including correlation to hasten convergence, is proposed for two‐electron wavefunctions. The advantages of the correlation treatment developed include the ability to remove the singularity in the interelectronic potential from the Schrödinger equation. The results of sample calculations for hydride ion and helium are presented. In addition, the results obtained in the application of our one‐ and two‐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.