From vpablo {*at*} nc.titech.ac.jp  Thu Jun 16 11:30:30 1994
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Date: Thu, 16 Jun 94 23:54:39 +0900
From: Vitoria Pablo n-2260 <vpablo %-% at %-% nc.titech.ac.jp>
Message-Id: <9406161454.AA01418 -8 at 8- nc.titech.ac.jp>
To: chemistry _-at-_)ccl.net
Subject: Crystal-field calculation program for Eu(3+)



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
vpablo- at -nc.titech.ac.jp