From owner-chemistry ":at:" ccl.net Sun Mar 12 07:28:01 2006
From: "Mariusz Radon mariusz.radon-*-gmail.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: Norming energies of different entities...
Message-Id: <-31177-060312071515-27629-qAqr/j2YqMV0PfJ8v0t9Ng=server.ccl.net>
X-Original-From: "Mariusz Radon" <mariusz.radon * gmail.com>
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Date: Sun, 12 Mar 2006 12:50:57 +0100
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Sent to CCL by: "Mariusz Radon" [mariusz.radon__gmail.com]
On 3/11/06, Roy Jensen rjensen|,|consol.ca <owner-chemistry-x-ccl.net> wrote:
> Sent to CCL by: Roy Jensen [rjensen^consol.ca]
> Okay...this is good...
>
> >E = 0.000 for the total energy is when all nuclei and all electrons are
> >moved to an infinite distances from each other.
>
> How would I calculate the difference between E = 0 for C2 and E = 0
> for N2? This will solve my problem of vertically scaling the MO
> energies.
As I understood your question and assuming definition of the
zero-level given above there is no difference in zero point energies
for any two species! (if you don't consider difference in total masses
* c^2, difference in nuclear energies etc.). So energies related to
separated electrons and nuclei have *absolute* meening (unlinke
bonding energies related to separated atoms).

Best regards,
Mariusz
--
Mariusz Rado\'n
e-mail: mradon/at/chemia.uj.edu.pl
e-mail & im: mariusz.radon/at/gmail.com