Abstract
The Self Consistent Modified Extended Hückel molecular orbital method had been applied to several square planar complexes of platinum (II). Calculations including both the limited 5d, 6s, 6p and extended 5s, 5p, 5d, 6s, 6p starting bases for platinum were made. It is shown that in PtCl 2−4 both the nuclear quadrupole moment and minimum total energy vs. bond distance are calculated to be in good agreement with experiment, only with the extended platinum AO basis.
Specific inclusion of relativistic parameters via a pseudo-relativistic approximation are shown to have a significant effect on the energy molecular energy levels, however no meaningful rationalization can be made without the simultaneous inclusion of ligand field parameters as well.
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Supported in part by a grant made available through the Cancer Association of Greater New Orleans. Use of the facilities of the Computer Research Center of the University of New Orleans is gratefully acknowledged.
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Carsey, T.P., Boudreaux, E.A. Self consistent modified extended Hückel (SC-MEH) calculations on heavy metal systems. I. Platinum(II) tetragonal planar complexes with and without relativistic effects. Theoret. Chim. Acta 56, 211–230 (1980). https://doi.org/10.1007/BF00552474
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DOI: https://doi.org/10.1007/BF00552474