From:	<buyong -8 at 8- ibmnla.chem.uga.edu>
Date:	Fri, 5 Sep 1997 16:19:15 -0400 (EDT)
Subject:	Re: CCL:M:? re sign of LUMO

 sorry! should be cation.

=================================================================
Dr. Buyong Ma             buyong(-(at)-)ibmnla.chem.uga.edu
Computational Center for Molecular Structure and Design
Department of Chemistry
University of Georgia
Athens, Georgia 30602 USA            Voice (706) 542-2044
=================================================================



On Fri, 5 Sep 1997 buyong # - at - # ibmnla.chem.uga.edu wrote:

> 	This situation usually happens in the case of anion.
> By Kolpman's theorem, it means that the molecule is electron
> deficient, and the molecule will be more stable if it gains
> an electron.
>
> =================================================================
> Dr. Buyong Ma             buyong(-(at)-)ibmnla.chem.uga.edu
> Computational Center for Molecular Structure and Design
> Department of Chemistry
> University of Georgia
> Athens, Georgia 30602 USA            Voice (706) 542-2044
> =================================================================
>
>
>
> On Thu, 4 Sep 1997, Hr. Dr. S. Shapiro wrote:
>
> >
> >
> > Dear Colleagues;
> >
> >         Most of the time, when I do a MOPAC calculation, the value of LUMO
> > turns out to be >0; however, on occasion, I come across a value of LUMO
> > which is <0.  Is there a special physical interpretation for values of LUMO
> > which are <0, distinct from those values of LUMO which are >0?
> >
> >         Thanks in advance to all responders.
> >
> > Sincerely,
> >
> > S. Shapiro
> > toukie %-% at %-% zui.unizh.zh
> >
> >
> >
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