Collect. Czech. Chem. Commun. 2003, 68, 61-74

Some Approximate Atomic and Molecular Energy Formulas

Peter Politzer*, Abraham F. Jalbout and Ping Jin

Department of Chemistry, University of New Orleans, New Orleans, LA 70148, U.S.A.


We have tested several approximate formulas that relate atomic and molecular energies to the electrostatic potentials at the nuclei, V0 and V0,A, respectively. They are based upon the assumption that the chemical potentials can be neglected relative to V0 and V0,A. Exact, Hartree-Fock and density-functional values were used for the latter. The results are overall encouraging; the errors in the energies generally decrease markedly as the nuclear charges Z increase and the assumptions become more valid. Improvement is needed, however, in fitting the V0 and V0,A to Z.

Keywords: Atomic and molecular energies; Electrostatic potentials; HF and DFT calculations; Ab initio calculations.

References: 41 live references.