The nuclear shielding of 99 Ru in several complexes has been investigated computationally by DFT methods with effective core potential and all-electron basis sets. Shieldings calculated with ECP bases correlate very satisfactorily with available experimental data, although they are ca. one order of
✦ LIBER ✦
Calculation of core level shifts within DFT using pseudopotentials and localized basis sets
✍ Scribed by García-Gil, S.; García, A.; Ordejón, P.
- Book ID
- 119885230
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 248 KB
- Volume
- 85
- Category
- Article
- ISSN
- 1434-6036
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