Semiempirical calculation of ESCA shifts in oxygen, nitrogen, fluorine and silicon inner core levels by the AM1-AMEP model

The AM1-AMEP approach to calculating electron spectroscopy for chemical analysis (ESCA) shifts is extended to include nitrogen, oxygen, fluorine and silicon inner core levels. The results are compared with those previously obtained through other semiempirical methods to find the most suitable calcul...

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Bibliographic Details
Published in:Journal of molecular structure 1991-07, Vol.247, p.305-312
Main Authors: Maksić, Z.B., Kovaček, D., Šuste, T.
Format: Article
Language:English
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Summary:The AM1-AMEP approach to calculating electron spectroscopy for chemical analysis (ESCA) shifts is extended to include nitrogen, oxygen, fluorine and silicon inner core levels. The results are compared with those previously obtained through other semiempirical methods to find the most suitable calculation method for individual ESCA atomic shifts.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(91)87080-2