X-ray photoelectron,X-ray emission and UV spectra of SiO2 calculated by the SCF Xα scattered wave method |
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| Authors: | JA Tossell DJ Vaughan KH Johnson |
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| Institution: | Department of Earth and Planetary Sciences, Massachusetts Institute of Technology, Cambridge, Massachusetts 02319, USA;Department of Metallurgy and Materials Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA |
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| Abstract: | Photoionization, X-ray emission and UV excitation energies are calculated for SiO2 by the SCF Xα method and the transition-state procedure. In all cases agreement between calculation and experiment is good. The SiO4?4 cluster is found to be adequate for describing localized excitations in quartz. The valence orbitals of this cluster are found to be naturally separable into three sets (1) 3t2 and 4a1; O 2s, nonbonding: (2) 5a1 and 4t2; Si 3s, 3p and O 2p, sigma bonding: (3) 1e, 5t2, 1t1; O 2p nonbonding. The participation of Si 3d-type functions in the high-energy O 2p nonbonding orbitals is found to be very small. |
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