CCL: Norming energies of different entities...



 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