Tanabe-Sugano diagrams via spreadsheets

A set of spreadsheets has been developed to aid in spectral interpretation.

for d2 (oct)
for d3 (oct)
for d4 (oct)
for d5 (oct)
for d6 (oct)
for d7 (oct)
for d8 (oct)

Alternatively a single ZIP file containing all of the above spreadsheets can be downloaded.

See the instructions for more information.

Originally only the spin-allowed transition energies were calculated. Recently though, Horst Stratemeier generously provided info on how the data points used to create the diagrams in the Ligand Field Theory text by Figgis and Hitchman were generated. A set of runs was then done using CAMMAG and a small script was written to manipulate the output data into spreadsheets to give the Tanabe-Sugano diagrams that now contain both spin-allowed and spin-forbidden lines.

Procedure for a Cr(III) system using the d³ diagram

Print the appropriate Tanabe-Sugano diagram and locate where the ratio of the second to first peak matches that found experimentally.
Tabulate the values of v1 / B, v2 / B, v3 / B from the Y-intercepts and Δ/B from the X-intercept.

A laboratory experiment based on this is described in more detail in the C21J lab manual. An interactive web page can be used to do this more easily since a TS applet has been created to display the d³ diagram and this is fed information from the spectral display using JSpecView, Jmol and JavaScripts.

References

1. Ligand Field Theory and its applications, B.N. Figgis and M.A. Hitchman, Wiley-VCH, New York, 2000.
2. Cruse, D. A., Davies, J. E., Harding, J. H., Gerloch, M., Mackey, D. J., McMeeking, R. F., CAMMAG, a Fortran Program (1980), Cambridge.

Created and maintained by Prof. Robert J. Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.

Created Feb 1999. Links checked and/or last modified 25th September 2006.
URL http://wwwchem.uwimona.edu.jm/courses/Tanabe-Sugano/TSspread.html