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https://github.com/anselmoo/tanabesugano

A python-solver for Tanabe-Sugano and energy-correlation diagrams
https://github.com/anselmoo/tanabesugano

absorption-spectra complex-ions d5 energy-correlation-diagrams python python3 science simulation spectroscopy tanabe-sugano uvvis

Last synced: 2 months ago
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A python-solver for Tanabe-Sugano and energy-correlation diagrams

Host: GitHub
URL: https://github.com/anselmoo/tanabesugano
Owner: Anselmoo
License: mit
Created: 2019-09-06T17:58:21.000Z (over 5 years ago)
Default Branch: master
Last Pushed: 2024-05-14T20:17:02.000Z (8 months ago)
Last Synced: 2024-05-15T16:12:15.151Z (8 months ago)
Topics: absorption-spectra, complex-ions, d5, energy-correlation-diagrams, python, python3, science, simulation, spectroscopy, tanabe-sugano, uvvis
Language: HTML
Homepage:
Size: 25.5 MB
Stars: 12
Watchers: 4
Forks: 2
Open Issues: 3
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- Contributing: CONTRIBUTING.md
- License: LICENSE
- Citation: CITATION.cff

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# 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:

```console

    # 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:

```console

    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:

![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/dd-diagram_for_d6.png?raw=true)

**Reference-Example** for d⁶ for *F² = 1065 cm^-* and *F⁴ = 5120 cm^-* as interactive `plotly`-plot:

![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/d6_ts_interactive.gif?raw=true)

## Test the TS-diagrams interactively in Google Colab

[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/Anselmoo/TanabeSugano/blob/master/Tanabe_Sugano.ipynb)