A python-based Eigensolver for Tanabe-Sugano- & Energy-Correlation-Diagrams based on the original three proposed studies of Yukito Tanabe and Satoru Sugano for d2-d8 transition metal ions:
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On the Absorption Spectra of Complex Ions. I
Yukito Tanabe, Satoru Sugano Journal of the Physical Society of Japan, 9, 753-766 (1954) DOI: 10.1143/JPSJ.9.753 https://journals.jps.jp/doi/10.1143/JPSJ.9.753
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On the Absorption Spectra of Complex Ions II
Yukito Tanabe, Satoru Sugano Journal of the Physical Society of Japan, 9, 766-779 (1954) DOI: 10.1143/JPSJ.9.766 https://journals.jps.jp/doi/10.1143/JPSJ.9.766
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On the Absorption Spectra of Complex Ions, III The Calculation of the Crystalline Field Strength
Yukito Tanabe, Satoru Sugano Journal of the Physical Society of Japan, 11, 864-877 (1956) DOI: 10.1143/JPSJ.11.864 https://journals.jps.jp/doi/10.1143/JPSJ.11.864
It provides:
- Tanabe-Sugano- & Energy-Correlation-Diagrams plotted via
matplotlib
- Tanabe-Sugano- & Energy-Correlation-Diagrams exported as
txt
-file - Atomic-Termsymbols and their Eigen-Energies for a given 10Dq and oxidation state as exported table via
prettytable
- Set-up individually C/B-ratios
- Working with Slater-Condon-Parameters F2, F4 instead of Racah-Parameters B, C
- Export of the Tanabe-Sugano-Diagram as a
html
-file viaplotly
for interactive use
The TanabeSugano-application can be installed and run:
# via PyPi
pip install TanabeSugano
# via pip+git
pip git+https://github.com/Anselmoo/TanabeSugano.git
# locally
python setup.py install
tanabesugano
# for plotly-export
pip install TanabeSugano[plotly]
The options for the TanabeSugano-application are:
tanabesugano --help
usage: __main__.py [-h] [-d D] [-Dq DQ] [-cut CUT] [-B B B] [-C C C] [-n N]
[-ndisp] [-ntxt] [-slater]
optional arguments:
-h, --help show this help message and exit
-d D Number of unpaired electrons (default d5)
-Dq DQ 10Dq crystal field splitting (default 10Dq = 8065 cm-)
-cut CUT 10Dq crystal field splitting (default 10Dq = 8065 cm-)
-B B B Racah Parameter B and the corresponding reduction (default B = 860 cm- * 1.)
-C C C Racah Parameter C and the corresponding reduction (default C = 4.477*860 cm- * 1.)
-n N Number of roots (default nroots = 500)
-ndisp Plot TS-diagram (default = on)
-ntxt Save TS-diagram and dd energies (default = on)
-slater Using Slater-Condon F2,F4 parameter instead Racah-Parameter B,C (default = off)
-v, --version Print version number and exit
-html Save TS-diagram and dd energies (default = on)
Reference-Example for d6 for B = 860 cm- and C = 3850 cm- as regular matplotlib
-plot:
Reference-Example for d6 for F2 = 1065 cm- and F4 = 5120 cm- as interactive plotly
-plot: