Manual TT-Multiplets
TO GET STARTED:
Example
1: Calculate the crystal
field multiplet spectrum of titanium in a system such as SrTiO3. Assume
that you can approximate Ti as Ti4+ with a 3d0 ground state.
Use the inputfiles ti4.rcg and ti4.rac.The only emperical parameter is the
cubic crystal field parameter 10Dq. This must be modified inside ti4.rac.
10Dq can be set for the ground state and the final state. The default
value is 7.0, where the units used in the program are equivalent to 0.304
eV, so a value of 7.0 implies 10Dq= 2.13 eV.
Run
the atomic program with:
RCG2 ti4
This generates the atomic matrices (ti4.m14)
that are used in the crystal field program.
Run
the crystal field program with:
RAC2 ti4
This generates the crystal field multiplet spectrum.
The calculation is now ready and the result can be found at the bottom of
the file ti4.ora.
TRANSFORMED
MATRIX for TRIAD 2
( 0+ 1- 1-
0) (1*7) DIM :1:3:3
ACTOR PLANE
----
MATRIX ---- PRINTTRANS
BRA/KET :
461.1850 461.9710
463.0501 463.5387
465.4900 468.5141
470.9370
--------------------------------------------------------------------------------
0.00000:
0.009445 0.015776
0.137714 0.021110
0.505803 0.346162
0.963990
TRANSFORMATION
FINISHED
There are 7 transition energies between 641.185 eV and 470.937 eV. The intensities are given on the second line. This result can be plotted with PLO2.BAT. (you can also write your own program, reading this outputfile)
Run the plotting
program with:
PLO2 ti4
This generates a postscript file ti4.ps
If you prefer an xy-file use:
PLO2 ti4xy
If have a question concerning the programs please contact me by email at f.m.f.degroot@chem.uu.nl.
