From owner-chemistry@ccl.net Sat Mar 11 00:03:00 2006
From: "Roy Jensen rjensen|,|consol.ca" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: Norming energies of different entities...
Message-Id: <-31173-060310234239-19843-70BBs2rRWWfr8XfrM1JYMw-$-server.ccl.net>
X-Original-From: Roy Jensen <rjensen^^consol.ca>
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Date: Fri, 10 Mar 2006 21:42:31 -0700
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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.

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


On Thu, 9 Mar 2006 17:04:22 -0500, you wrote:

>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> 
>> 
>>