CORRELATED ONE-CENTER WAVEFUNCTIONS FOR 2-ELECTRON MOLECULES .3. CORRELATED SCF FUNCTIONS AND APPLICATION TO H+3

A one-center self-consistent field (SCF) wavefunction for two electrons, built from a m-term molecular orbital, is multiplied by the correlation factor 1 + αr12. All integrals required for a variational treatment are obtained from previous papers in this series. Application to the ground state of equilateral triangular H3+shows that the energy improvement due to the correlation factor and the optimized value of α increase as m increases. Joshi's [4] SCF-functions were used. For m = 9 our best energy is -1.3037 a.u. for α = 0.189, compared with Joshi's energy of -1.28028 a.u., at RHH= 1.607 a.u. © 1968 Springer-Verlag.