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X-ray photoelectron, X-ray emission and UV spectra of SiO2 calculated by the SCF Xα scattered wave method

✍ Scribed by J.A. Tossell; D.J. Vaughan; K.H. Johnson

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
529 KB
Volume
20
Category
Article
ISSN
0009-2614

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✦ Synopsis

Photoionization,

X-ray emission and UV excitation energies are calculated for SiOa by the SCF Xcc method and the transition-state procedure. In all cases agreement between calculation and experiment is good. The SiOz-cluster is found to be adequntc for describing localized excitations in quartz. The valence orbit& of this cluster are found to be naturally separable into three sets (1) 3ta and 4a r ; 0 2s, nonbonding: (2) Sat and 4t:, ; Si 3s. 3p and 0 2p, sigma bonding: (3) le, 5ta, ltt ; 0 2p nonbonding. The participation of Si 3d-type functions in the high-energy 0 2p nonbonding orbitals is found to be very small.

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