TanabeSugano

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:

1. 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

2. 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

3. 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 via plotly 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:

Test the TS-diagrams interactively in Google Colab