CCL: Norming energies of different entities...
- From: "Mariusz Radon" <mariusz.radon *
- Subject: CCL: Norming energies of different entities...
- Date: Sun, 12 Mar 2006 12:50:57 +0100
Sent to CCL by: "Mariusz Radon" [mariusz.radon__gmail.com]
On 3/11/06, Roy Jensen rjensen|,|consol.ca <owner-chemistry-x-ccl.net>
> 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
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).
e-mail & im: mariusz.radon/at/gmail.com