Correlation of core electron binding energies with the average potential at a nucleus: carbon 1s and extended Hückel theory valence molecular orbital potentials
✍ Scribed by M.E. Schwartz
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 459 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Binding energy shiffts spanning a range of 9 eV for carbon 1s electrons in twenty different environments have been correlated wivith the properly calculated average potential at the carbon nucleus due to the ocher nuclei (with nuclear charges appropriately reduced by their core electro_m) and the valence electrons in molecular orbitals from extended Hllckel theory. The linear least squares correlation thus obtained gives a good fit to the shifts, as contrasted to a more scattered fit obtained with calculated carbon atomic charges. A brief discussion is given of the results nnd of !mpLications for this approach' of using valence molecular orbital poredials for core electron binding energy shifts in other cases.