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- W306281849 abstract "XANES yields information on the energies of unoccupied orbitals, both bound orbitals lying below the core IP and resonant orbitals lying above the IP in the near continuum. High resolution metal K XANES have been obtained for solids containing SO/sup 2 -//sub 4/, SiO/sup 4 -//sub 4/ and AlO/sup 5 -//sub 4/ polyhedra and have been combined with literature data for ClO/sup -//sub 4/ and PO/sup 3 -//sub 4/ polyhedra to obtain a comprehensive picture of the unoccupied orbitals of the TO/sup n-//sub 4/ series. MS-X..cap alpha.. MO calculations on SiF/sub 4/ and Si(OH)/sub 4/ establish that a/sub 1/ and t/sub 2/ symmetry Si-Xsigma antibonding orbitals lie below the Si ls IP while e and t/sub 2/ resonant orbitals lie above the IP. All four orbitals give peaks in the SiL/sub 2,3/ XANES and all but the a/sub 1/ orbital give SiK XANES peaks. The e resonant feature in the SiK spectrum presumably arises from vibronic coupling since it is symmetry forbidden for a T/sub d/ geometry. Variation of the Si-X distance in the calculations gives a rapid change in the energy of the t/sub 2/ resonance, longer distances giving resonances closer to threshold. The calculated SiK XANES also showmore » an intensification near the threshold, consistent with a small threshold feature occurring in all the XO/sup n-//sub 4/ K spectra. The spectral term energies have been obtained from calculations: where energies are given in eV and experimental values are in parenthesis. The TO/sup n-//sub 4/ anions isoelectronic with SiF/sub 4/ are expected to have qualitatively the same spectra, in agreement with the experimental metal K spectra which show an intense t/sub 2/ feature below threshold and weaker e and t/sub 2/ peaks above threshold.« less" @default.
- W306281849 created "2016-06-24" @default.
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- W306281849 date "1985-01-01" @default.
- W306281849 modified "2023-09-23" @default.
- W306281849 title "Studies of the unoccupied molecular orbitals of tetrahedral oxyanions, TO/sup n-//sub 4/, and related molecules by X-ray absorption near edge spectroscopy (XANES) and multiple-scattering (MS) X. cap alpha. molecular orbital calculations" @default.
- W306281849 hasPublicationYear "1985" @default.
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