Subject: Crystal-field calculation program for Eu(3+)

From: Vitoria Pablo n-2260 <[email-masked]>
Date: Thu, 16 Jun 94 23:54:39 +0900

Hi.
I am new to this list.
I am a PhD student, doing reasearch on Eu(3+) luminescence in crystals.
Until now, I've been measuring emission and absorption spectra, and
relating these to the environment of Eu in the crystal.
To make these correlations more quantitative, I would like to be able
to calculate crystal-field and Judd-Ofelt parameters from the spectra
and some crystallographic information. It would be nice also to be able
to calculate energy-levels of Eu(3+) (splitting of the free-ion J levels,
shift of the barycenters,...) from structural data of the ligands (mainly
oxygen in my case) around the Eu(3+) ion; or even to simulate the emission
or absorption spectra from structural (and other necessary) data.

Is anybody aware of programs that are able to make these calculations?
I would like programs for Mac, or Unix workstation, just because I am
familiar with these computers. But any other would be OK also.

Any information is appreciated. I would like the answers by e-mail, and not
to this newsgroup, as I cannot read it so often.

Thanks a lot for your help.

Pablo Vitoria
Tokyo Institute of Technology
[email-masked]