Subject: Ionization of a molecule...

From: [email-masked] (Roy Jensen)
Date: Mon, 15 Nov 1999 08:27:42 GMT

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).

I am interested in determining the barrier as a polyanion is ionized.
There is initially an attractive force holding the electron near the
molecule. As the distance between the molecule (anion) and electron is
increased, the dominant force becomes coulomb repulsion. Any
references to published work would be appreciated.

Roy Jensen

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From: "C.F. Matta" <[email-masked]>
Date: Mon, 15 Nov 1999 04:57:58 -0500 (EST)

Hi Roy,

> 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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