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- W2012839262 abstract "Abstract Multiple‐scattering– X α ( MS – X α ) calculations have been performed on IrCl , IrCl , and WO clusters. Relativistic calculations have been performed by the inclusion of the approximation of Wood and Boring in the MS – X α method, i.e., mass–velocity and Darwin terms are taken into account self‐consistently, while the effects of the spin–orbit operator are estimated by first‐order perturbation theory. The strong contraction of s and p orbitals can be seen on selected displays of radial wave functions and significant changes in the energy diagrams between the nonrelativistic and the relativistic calculations can be obtained. The comparison with photoemission spectra clearly shows the necessity of including relativistic corrections in the calculations. The calculated spin–orbit parameters are in agreement with experiment for core levels, while a strong dependence of the spin–orbit parameters on the one electron energies is pointed out; this dependance is unconnected from the atomic contributions to the molecular orbitals." @default.
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- W2012839262 date "1983-02-01" @default.
- W2012839262 modified "2023-10-09" @default.
- W2012839262 title "Incidence of the relativistic corrections in electronic properties of 5d compounds:MS-X? Calculations on hexachloroiridates (III and IV) and tungsten trioxide" @default.
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- W2012839262 doi "https://doi.org/10.1002/qua.560230214" @default.
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