The influence of polarization functions on molecular orbital hydrogenation energies View Full Text


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Article Info

DATE

1973-09

AUTHORS

P. C. Hariharan, J. A. Pople

ABSTRACT

Polarization functions are added in two steps to a split-valence extended gaussian basis set: d-type gaussians on the first row atoms C. N, O and F and p-type gaussians on hydrogen. The same d-exponent of 0.8 is found to be satisfactory for these four atoms and the hydrogen p-exponent of 1.1 is adequate in their hydrides. The energy lowering due to d functions is found to depend on the local symmetry around the heavy atom. For the particular basis used, the energy lowerings due to d functions for various environments around the heavy atom are tabulated. These bases are then applied to a set of molecules containing up to two heavy atoms to obtain their LCAO-MO-SCF energies. The mean absolute deviation between theory and experiment (where available) for heats of hydrogenation of closed shell species with two non-hydrogen atoms is 4 kcal/mole for the basis set with full polarization. Estimates of hydrogenation energy errors at the Hartree-Fock limit, based on available calculations, are given. More... »

PAGES

213-222

References to SciGraph publications

  • 1971-12. SCF-MO-LCGO studies on hydrogen bonding. The water dimer in THEORETICAL CHEMISTRY ACCOUNTS
  • Identifiers

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    http://scigraph.springernature.com/pub.10.1007/bf00533485

    DOI

    http://dx.doi.org/10.1007/bf00533485

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