Premium
Calculations of XPS spectra for oxyanions and related compounds by the discrete variational‐ X α method
Author(s) -
Sasaki Teikichi,
Adachi Hirohiko
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180132
Subject(s) - x ray photoelectron spectroscopy , photoionization , binding energy , spectral line , chemistry , gaussian , atomic physics , molecular orbital , metal , molecular physics , analytical chemistry (journal) , molecule , computational chemistry , physics , nuclear magnetic resonance , ionization , quantum mechanics , ion , organic chemistry , chromatography
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.