MOPAC -reduced masses..
- From: martin[ AT ]biokth.sunet.SE (Martin Norin, Dept. Biochem., Royal Inst.
- Subject: MOPAC -reduced masses..
- Date: Fri, 13 Mar 92 10:37:03 +0100
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[ AT ]physchem.kth.se
100 44 Stockholm
Sweden
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