ISSN:
1432-2234
Keywords:
Heavy metal systems, Self Consistent Modified Extended Hückel calculations on ∼
;
Platinum(II) tetragonal planar complexes
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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 4 2− 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00552474
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