X-ray photoelectron spectra and molecular orbital interpretation of the valence region of ClO4− and SO42−

1971 ◽  
Vol 9 (6) ◽  
pp. 593-596 ◽  
Author(s):  
R. Prins ◽  
T. Novakov
Keyword(s):  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
X Ray ◽  
Valence Region

Adaptation of the Gelius intensity model in semiempirical HAM/3 molecular orbital calculations of valence photoelectron spectra excited by X-ray radiation

1985 ◽  
Vol 63 (7) ◽  
pp. 2007-2011 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Cross Sections ◽  
Present Method ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Ionization Energies ◽  
X Ray ◽  
Hartree Fock ◽  
Intensity Model

The Gelius intensity model has been adapted in the semiempirical HAM/3 method to calculate the valence ionization energies and intensities in XPS. Both semiempirical and àb initio Hartree–Fock–Slater atomic photoionization cross-sections can be used. Results presented for C2H2, C2H4, N2, H2O, CH3OH, and CH2F2 demonstrate that the present method can facilitate the interpretation of experimental XPS.

High-resolution silicon Kβ X-ray spectra and crystal structure

1989 ◽  
Vol 53 (370) ◽  
pp. 239-244 ◽  
Author(s):  
J. Purton ◽  
D. S. Urch
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Molecular Orbital ◽  
Local Structure ◽  
Emission Spectra ◽  
High Energy ◽  
Low Energy ◽  
Photoelectron Spectra ◽  
Peak Width ◽  
X Ray

AbstractHigh-resolution X-ray emission spectra (XES) are presented for minerals with a variety of structures. The participation of the Si 3p orbitals in bonding is influenced by the local structure around the silicon atom. In orthosilicates the distortion of the SiO44--tetrahedron influences both peak-width and the intensity of the high-energy shoulder of the Si-Kβ spectrum. In minerals containing Si-O-Si bonds there is mixing of the Si 3s and 3p orbitals giving rise to a peak on the low-energy side of the main Si-Kβ peak. When combined with X-ray photoelectron spectra (XPS), a complete molecular orbital picture of bonding can be established.

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