ISSN:
1432-2234
Schlagwort(e):
Inner-shell eigenvalues
;
X-ray photoelectron spectra
;
ESCA
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract Methods are examined for calculating Inner-shell Eigenvalues from molecular orbital models which do not explicitly include core basis functions. If the “valence-orbital only” calculation is a good one, a rather straightforward method can be used to obtain core eigenvalues with a rms error of ±0.01 a.u. compared with ab-initio values. Even simpler methods can be used to reproduce trends among core eigenvalues. The AAMOM valence technique, and to a lesser extent, the INDO model, can be used to yield core eigenvalues for orbitals centered on carbon and nitrogen: for oxygen the agreement is poorer. Extended Hückel or Iterative Extended Hückel methods cannot be used for this purpose with any degree of confidence. Eigenvalues from ab-initio studies or from AAMOM and INDO can be used in assigning ionization processes (XPS) from orbitals localized on carbon and nitrogen: ionization processes from oxygen orbitals are not well treated. An attempt is made to explain this behaviour.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00549770
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