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57 Fe Mössbauer Quadrupole Splittings and Isomer Shifts in Spin-Crossover Complexes: A Density Functional Theory Investigation

✍ Scribed by Zhang, Yong; Oldfield, Eric


Book ID
126029734
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
109 KB
Volume
107
Category
Article
ISSN
1089-5639

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## 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