Model potential SCF calculations on Cl₂, Br₂, and I₂

Abstract

The model potential method proposed by Bonifacic and Huzinaga is tested for Cl2, Br2, and I2. The results are compared with all electron Hartree-Fock-Roothaan calculations, since the method is primarily designed to simulate them, not to reproduce experimental data directly. Overall performance of the method is satisfactory, but the results for I2 may be indicating possible difficulties with increasing nuclear charge. © 1980 American Institute of Physics.