𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculations of XPS spectra for oxyanions and related compounds by the discrete variational-Xα method

✍ Scribed by Teikichi Sasaki; Hirohiko Adachi

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
335 KB
Volume
18
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Calculations of molecular‐orbital energies and x‐ray photoelectron spectra have been carried out for the third‐row oxyanions, transition‐metal oxyanions, SiO~2~ and TiO~2~, by the discrete variational‐X__α cluster method. The calculated orbital energies are consistent with those determined from the XPS experiments. Theoretical XPS line shapes with Gaussian are generally in good agreement with the observed spectra. However, underestimation has been found for the photopeak intensities in the low‐binding‐energy region of TiO~2~. The discrepancy is partially attributed to the use of inaccurate photoionization cross‐section for the Ti3__d orbital.

📜 SIMILAR VOLUMES

Calculations of x-ray emission spectra f
Calculations of x-ray emission spectra for sulfur dioxide by the DV-Xα method
✍ Bin Song; Hirohide Nakamatsu; Akio Shigemi; Takeshi Mukoyama; Kazuo Taniguchi 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 101 KB 👁 2 views

## X-ray emission spectra of S Kb, S and O Ka for sulfur dioxide were calculated by the discrete variational Xa L 2, 3 (DV-Xa) method. The absolute energies of the peaks in the theoretical spectra agree with the experimental values within an error of 3% . The relative energies and intensities of p