From owner-chemistry&$at$&ccl.net Thu Mar  9 16:48:01 2006
From: "Brian Salter-Duke b_duke ~ octa4.net.au" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL: Norming energies of different entities...
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X-Original-From: Brian Salter-Duke <b_duke**octa4.net.au>
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Date: Thu, 9 Mar 2006 19:20:46 +1100
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Sent to CCL by: Brian Salter-Duke [b_duke,octa4.net.au]
On Wed, Mar 08, 2006 at 10:41:35PM -0500, Roy Jensen rjensen^^^consol.ca wrote:
> Sent to CCL by: Roy Jensen [rjensen]*[consol.ca]
> All
> 
> A pedagogical question...
> 
> Given calculations on a series of diatomic entities -- B2, C2, N2, O2,
> and F2 -- is there any way to know how the orbital energies relate
> between these species? I want to create a figure that accurately
> presents all the MO diagrams.

I am not sure what you want here.
 
> On a second note, what does zero energy (E = 0.0000 Hartree)
> correspond to?

E = 0.000 for the total energy is when all nuclei and all electrons are
moved to an infinite distances from each other.

Regards, Brian.

 
> Thanks,
>  Dr. Roy Jensen
> (==========)-----------------------------------------¤
>  Chemistry, Grant MacEwan College
>  Edmonton, AB    T5J 4S2
>  780.633.3915> 
> 
> 

-- 
         Brian Salter-Duke (Brian Duke) b_duke**octa4.net.au  
       Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia
    Phone 03-93992847. http://members.iinet.net.au/~linden1/brian/
Honorary Researcher Fellow, Dept. of Medicinal Chemistry, Monash Univ.