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Relation of isomeric shift and quadrupole splitting in Mössbauer spectra to electronic structure for the iron atom

✍ Scribed by V. I. Gol'danskii; E. F. Makarov; R. A. Stukan


Book ID
112361973
Publisher
Springer
Year
1968
Tongue
English
Weight
383 KB
Volume
2
Category
Article
ISSN
0040-5760

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DFT calculations of 57Fe Mössbauer isome
✍ Wen-Ge Han; Tiqing Liu; Timothy Lovell; Louis Noodleman 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 695 KB

## Abstract To predict the isomer shifts of Fe complexes in different oxidation and spin states more accurately, we have performed linear regression between the measured isomer shifts (δ~exp~) and DFT (PW91 potential with all‐electron triple‐ζ plus polarization basis sets) calculated electron densi