On the Approximate Relation Between the Sum of Semiempirical Molecular Orbital Energies and the Total Energy of a Molecule
نویسندگان
چکیده
The Ruedenberg type formula relating the total molecular energy to the sum of orbital energies is examined by using SCC-MO and ab initio D Z M O eigenvalues. Comparison with rigorous ab initio D Z energy expectation values indicates that Ruedenberg 's formula in its original form can not provide semiquantitative information on molecular energetics. Much more promissing in this respect is the electrostatic potential at the nuclei approach of Politzer and Parr.
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