ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Calculations of molecular-orbital energies and x-ray photoelectron spectra have been carried out for the third-row oxyanions, transition-metal oxyanions, SiO2 and TiO2, by the discrete variational-Xα 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 TiO2. The discrepancy is partially attributed to the use of inaccurate photoionization cross-section for the Ti3d orbital.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180132
