An approximate treatment of Kα X-ray emission chemical shifts in sulfur-containing molecules and ions

Autor:	Rolf Manne, Shahul H. Nilar, Michael C. Zerner
Rok vydání:	1990
Předmět:	chemistry.chemical_classification Valence (chemistry) Chemistry Chemical shift Inorganic chemistry X-ray General Physics and Astronomy chemistry.chemical_element Molecular physics Sulfur Spectral line Ion Molecule Physical and Theoretical Chemistry Inorganic compound
Zdroj:	Chemical Physics Letters. 168:260-264
ISSN:	0009-2614
DOI:	10.1016/0009-2614(90)85607-e
Popis:	Sulfur Kα1,2 X-ray transitions are calculated for a series of systems using the equivalent-cores approximation in which sulfur with a core hole is replaced by a Cl+ ion. Charge densities on such chlorine atoms are evaluated using the INDO method and correlated with experimental transition energies. The position of Kα1,2 lines which cannot be resolved experimentally are predicted. A qualitative explanation of valence orbital penetration into the atomic core and the resulting effects on X-ray spectra is presented.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::787ead61b7503067425a6c4bd48935d1 https://doi.org/10.1016/0009-2614(90)85607-e Zobrazit plný text záznamu