SCF-LCAO-MO Wave Functions for the Bifluoride Ion

Abstract

Several SCF‐LCAO‐MO wave functions for the ground state of HF₂^— are reported. The best one has a total energy∼4 ev higher than the estimated Hartree‐Fock energy for HF₂^—, and it is about 30 ev lower than the energy corresponding to an SCF‐LCAO‐MO wave function with minimal basis set. These wave functions give indications as to what, in the SCF‐LCAO‐MO framework, is the smallest basis set which would give a wave function with total energy very near the Hartree‐Fock energy. The importance of inclusion of a 2pπ STO on the hydrogen atom is discussed.