From:	"C.F. Matta" <mattacf $#at#$ mcmail.cis.McMaster.CA>
Date:	Mon, 15 Nov 1999 04:57:58 -0500 (EST)
Subject:	Re: CCL:Ionization of a molecule...

Hi Roy,
	With reference to your question:

> Is there a software package that will calculate the potential
> experienced by an electron as the parent molecule is ionized? I.e.,
> calculate the energy as an electron is stepped further from the
> molecule (which is fixed in the optimized geometry).

	If I understand you correctly, you need something like the
potential-energy profile of say a diatomic molecule A-B as you stretch the
A-B separation, except that in your case B is an electron.
	This sort of question is OK when A and B are atoms, i.e.
entities sufficiently massive to behave classically.  However when B
is an electron, the question looses all meaning since the electron (B) can
no longer be localized to a sequence of points, as it flys away from the
molecule. This is a direct consequence of the Heizenberg's uncertainity
principle.
	I hope this helps, but I think your question is interesting.
Take care.
	Cherif
.......................................................................
 Cherif F. Matta                        tel. (905) 525-9140 ext. 22502
 Chemistry Department                   fax  (905) 522-2509
 McMaster University
 Hamilton, Ontario, CANADA L8S 4M1.
.......................................................................


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