Subject: HELP for IR spectra !

From: [email-masked] (zenoudac)
Date: Thu, 15 Jun 95 16:07:18 +0200

Hello everyone !

I work on my Ph.D. Thesis at the moment and it deals with the spectroscopy of mo
lecular diatomic oxides. I calculate spectroscopic parameters with ab-initio cal
culations (MRCI, MCSCF,...) and then use a software to get the infrared emission
 spectra. 
Something puzzles me, is that for AlO (aluminum oxide) for instance, I get a mor
e intense spectrum for the X-A transition than for all the vibrational transitio
ns within the X, A , B,.... athe same temperature, and it is much higher !
I believe something doesn't work properly in the program or so, but I just can't
 find what. So I would like to compare with spectra obtained with another code.
Does anyone here have a reliable program to get IR spectra from spectroscopic co
nstants (omegae, omegaexe, De, Re, etc...), dipole moments, transition moments a
s input parameters ?
I would be very grateful to those who send me some information or codes.
Thanks in advance, for further details, please contact my Email

All the best

Cyril ZENOUDA
CEA / CEL-V / STEN
(Atomic Energy Commission)
F-94195 Villeneuve-St-Georges cedex
FRANCE

Tel: (33-1) 45-95-60-63
Fax: (33-1) 43-86-74-20

Email: [email-masked]