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Satellite intensities in ESCA spectra of Ti(IV) fluoro‐ and oxocomplexes calculated by the multiple scattering and indo methods
Author(s) -
Braga Manuel,
Larsson Sven
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120810
Subject(s) - satellite , scattering , intensity (physics) , spectral line , chemistry , cluster (spacecraft) , atomic physics , physics , analytical chemistry (journal) , computational physics , optics , astronomy , environmental chemistry , computer science , programming language
Satellite intensities in the ESCA spectra of Ti(IV) compounds are calculated by the multiple scattering and indo cluster methods using a formula based on the sudden approximation. Only the next‐nearest‐neighbours (O or F) were included. The multiple scattering results indicate that both e g → e * g and t * 2 g → t * 2 g shake‐up excitations contribute to the intensity of the satellite, whereas the indo results suggest that only e g → e * g contribute. A new result, and the most important one, is that the intensity ratio for the 3 s satellite is as much as 50–70% of the intensity ratio for the 2 p satellite.