An approximate treatment of intra-atomic correlation in Hartree-Fock calculations: the Hg2(X1Σg+) potential

Abstract

Atomic and molecular properties dependent on the valence electrons are sensitive to intra-atomic correlation effects, and these tend to be largest in atoms of high atomic number where accurate ab initio computations are difficult. A simple model potential method is proposed for including correlation effects in Hartree-Fock calculations. Application is made to an electron-gas computation of the Hg₂(X¹ Sigma _g⁺) potential.