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Estimate of the Total Energy of the Beh(sub 2) Molecule

The existence of gaseous BeH 2 , predicted from simple valence theory, has still not been established experimentally. We have estimated the total energy of this molecule, assumed linear symmetric, as the sum of four negative terms; the calculated SCF energy, the SCF error to the Hartree-Fock limit, the correlation energy to the exact nonrelativistic energy, and the relativistic energy.

Molecular energy↗