From vpablo {*at*} nc.titech.ac.jp Thu Jun 16 11:30:30 1994 Received: from ra.nc.titech.ac.jp for vpablo- at -nc.titech.ac.jp by www.ccl.net (8.6.4/930601.1506) id KAA25716; Thu, 16 Jun 1994 10:54:43 -0400 Received: from nc.titech.ac.jp (titncj.nc.titech.ac.jp) by ra.nc.titech.ac.jp (5.65+1.5W/r2TM) id AA17361; Thu, 16 Jun 94 23:54:52 JST Received: by nc.titech.ac.jp (5.61/cce-1.1/TM) id AA01418; Thu, 16 Jun 94 23:54:39 +0900 Date: Thu, 16 Jun 94 23:54:39 +0900 From: Vitoria Pablo n-2260 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