From chemistry-request@ccl.net Sat Jul 11 21:32:29 1992
Date: Sat, 11 Jul 92 19:33:15 EDT
From: bieron@server.uwindsor.CA (JACEK BIERON)
Subject: Hg_Cd
To: CHEMISTRY@ccl.net (COMPUTATIONAL CHEMISTRY LIST)
Status: R



Dear Netters

I am a physicist appointed (by physicists) to calculate energy curves
and some other properties of several excited states of Hg_Cd molecule,
with possible application in excimer laser research.

The properties include bond lengths, transition moments, dissociation heats,
harmonic frequencies, and anharmonicities.

Since I am novice in the field of theoretical chemistry, I would like to ask
a couple of general questions:

What approach should be used for diatomic molecule containing
such a heavy atom?

What software exists on the market, which could be succesfully tailored
to my needs?

I am particularly interested in programs, which would deal with relativistic
effects (especially spin-orbit), since these are considerably large in Hg 
and presumably pronounce in Hg_Cd as well.

I would appreciate any suggestions concerning the software, as well
as any remarks on the problem of excited states of Hg_Cd molecule in
general.
Any help will be gratefully received.  If there is enough input and
enough interest, I will summarize the results on the net.


With the best regards 

JBieron


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 |    Dr. Jacek Bieron           |                                            |
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