Explicit core-hole localization and relaxation effects in the calculation of inner-shell spectrum of C2H4

Explicit core-hole localization and relaxation effects in the calculation of inner-shell spectrum of C2H4

Theoretical results for K-shell spectrum (C 1s) of ethylene are presented. Core-hole localization and relaxation effects are explicitly considered by means of a three structures generalized multistructural (GMS) wave function. Values for the generalized (GOS) and optical (OOS) oscillator strengths f...

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Veröffentlicht in:The Journal of chemical physics 2000-11, Vol.113 (18), p.7971-7975
Hauptverfasser: Rocha, Alexandre B., Bielschowsky, Carlos E.
Format: Artikel
Sprache:eng
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Zusammenfassung:Theoretical results for K-shell spectrum (C 1s) of ethylene are presented. Core-hole localization and relaxation effects are explicitly considered by means of a three structures generalized multistructural (GMS) wave function. Values for the generalized (GOS) and optical (OOS) oscillator strengths for the low-lying C 1s states are reported.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1316014