PROPERTIES OF THE BENZENE MOLECULE NEAR THE HARTREE-FOCK LIMIT
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Publisher:Ohio State University
The ground electronic state of the benzene molecule is studied with a (9s5p1d/4s1p)/[4s2p1d/2s1p] contracted Gaussian basis set in the traditional Hartree-Fock approximation. It is estimated that the Hartree-Fock limit is approached within $0.07 \pm 0.02$ au. Technical problems associated with large-scale calculations of this type are discussed. One-electron properties are determined, including second moments, average diamagnetic shielding constants, Hellmann-Feynman forces, electric-field gradients, and charge densities. Comparisons are made with the available experimental data and with other calculations.
Author Institution: Department of Chemistry, The Ohio State University; Department of Chemistry, The Ohio State University; Memorial Institute, The Ohio State University