Molecular orbital structure, Mössbauer isomer shift, and quadrupole splitting in iron complexes
✍ Scribed by Alfred Trautwein; Frank E. Harris
- Publisher
- Springer
- Year
- 1973
- Tongue
- English
- Weight
- 827 KB
- Volume
- 30
- Category
- Article
- ISSN
- 1432-2234
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## Abstract The electronic parameters in the Mössbauer spectroscopy, electric field gradient (EFG), and change in the charge density at the nucleus site Δψ^2^(0) are evaluated on the basis of the CNDO/II method for various compounds of antimony and tin and compared with experimental data. The corre
## 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