## 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
A study of the core electron binding energies of ozone by x-ray photoelectron spectroscopy and the Xα scattered wave method
✍ Scribed by M.Salim Banna; David C. Frost; Charles A. McDowell; Louis Noodleman; Barry Wallbank
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 447 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The Ols core spectrum of ozone has been obtained with AI Kc~ X-rays. The central oxygen I s binding energy is 546.2 eV while the terminal oxygen 1 s binding energy is 541.5 eV; this places the central oxygen 1 s at 1.0 eV higher binding energy than that of OF2-X~SW calculations predict the correct binding energy-ordering (O I s(central)[O3 > O I s/OF2 > Ols(terminal)/O3), as do Hartree-Fock calculations. It is suggested that charge migration into the bond is partly responsible for the high binding energy of the central oxygen of ozone.
📜 SIMILAR VOLUMES
Ionization enerses habe been measured for N3PsC16 by He I photoelectron spectroscopy and they are compared with values caiadated with the overlapping-spheres version of the Xa scattered wave method: the average discrepancy is less than 0.4 eV. The navefunctions and associated charge distributions ar
XO~ scattered-wave calculations have been performed to compare the photon energy dependence of rhe valence level photoionization CIOSS sections of molecular CO and N2 and of Ni clusters simulatmg the adsorption of these molecules in the range of the shape resonances. Care has to be taken to avoid mu
It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po