## Chemical shifts of K-shell electron binding energies for first-row atoms in molecules due to '.hcir different chemical environments have been obtained from double-zeta basis SCF-MO calculated ground state 1s orbital energies using Koopman's theorem. This computational procedure is valid because
Chemical shifts of auger electron lines and electron binding energies in free molecules. Sulfur compounds
โ Scribed by L. Asplund; P. Kelfve; H. Siegbahn; O. Goscinski; H. Fellner-Feldegg; K. Hamrin; B. Blomster; K. Siegbahn
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 458 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The first paper describing a series of systematic investigations of the chemical shifts in Auger electron spectra from vati-. ous free molecules is presented. Excitation is performed by means of a fiie focus ekdtron beam. The Auger electrons are rt~ tarded in a four component lens system and recorded at high resoldtion in a new.multidetector system placed in the focal plane of the ESCA instrument. A calibration procedure against the K&2L3 Auger electron Iine of Ne is described. The fast study concerns Auger electron line shifts for sulfur in some small motecules and the results are compared to the corresponding chemical shifts in the core photoelectron spectra. A formalism based on a transition potentia: model is briefly presented which takes ac&unt of the relaxation energies involved in Auger transitions as well as in single photoionization.
๐ SIMILAR VOLUMES
The relationship between the potential-at-a-point and orbital energy difference methods of computing \_ K-shell electron binding energy chemical shifts. and their affinig to the nuclear shielding effect in N&CR