From chemistry-request@ccl.net Fri Mar 13 06:09:30 1992
Date: Fri, 13 Mar 92 10:37:03 +0100
From: martin@biokth.sunet.SE (Martin Norin, Dept. Biochem., Royal Inst.
Subject: MOPAC -reduced masses..
To: "chemistry@ccl.net"@kth.sunet.SE
Status: R

Dear Netters,

When doing force calculations with MOPAC one gets the reduced masses
of the vibrations. To my knowledge the reduced mass for a diatomic is

m1*m2/(m1+m2)

However MOPAC reports a reduced mass of 0.65 and 0.59 for HCL and HI.
Shouldn't they be close to 1 or is it some more complications to
the reported masses ?


Greetings,
/martin
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Martin Norin			tel:  +46-8-790 7512
Dept. Biochem			fax:  +46-8-723 1890
KTH				e-mail:  martin@physchem.kth.se	
100 44 Stockholm
Sweden
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