Energy Calculations for the Linear H3+ Ion System*

Abstract

A study of the dependence of the energy calculations for the linear triatomic hydrogen ion system H₃, on a single polarization (electron cloud displacement) parameter g, and on two effective orbital charge parameters Z₀ and Z_m is presented. The studies, with separate screening parameters for the central and outer atomic orbitals, used normalized approximate integrals. The individual variation of Z₀, the charge associated with the outer orbitals, and of Z_m, the charge associated with the central orbital, gave little improvement of the energy calculation. From these results with approximate integrals, calculations, at this time, using the exact integrals appear unprofitable. Only exact integrals are used in the study dealing with the off‐center electron cloud parameter, g. These exact integral calculations led to an energy of — 158.07 kcal/mole which is 2.74 kcal/mole better than the best previously obtained value for this linear system.