Molecular Orbitals for the Hydrogen Molecule Ground State

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Abstract
The ground-state energy of the hydrogen molecule has been calculated using a wave function constructed from LCAO molecular orbitals. The effective nuclear charge in the MO for one electron is taken to be different from that for the MO for the second electron. The best value of the dissociation energy is found to be 3.565 ev for values of the effective nuclear charge equal to 1.5 and 0.9. A physical interpretation of these values of the effective nuclear charge is given. Calculations have also been made using a wave function having a variable ratio of homopolar terms to ionic terms and having two effective nuclear charges. The best value of the dissociation energy for this case is found to be 4.08 ev.