Bond Dissociation Energy
Just Got Here
1:34:48 PM PDT - Mon, Sep 17th 2012
Hello,

I've been feeling my way around the more fundamental aspects of NWChem for bond structure studies.

I've been using UF6 as my example molecule (no shortage of literature values to compare against). I've been performing scf/rhf calculations (geometry optimization and frequencies) and I'm wondering if there's a straightforward way to compute the bond dissociation energy? It feels like I'm missing the blindingly obvious.

Thanks,
Tom

Forum Vet
2:14:34 PM PDT - Tue, Sep 18th 2012
Tom,

I would compute the energy for UF6, and for the U and F atom (or U6+ and F- atom, depending on the way you are looking to dissociate). Then the bond energy is UF6-U-6F.

Bert

Quote:Hanlonte Sep 17th 8:34 pm
Hello,

I've been feeling my way around the more fundamental aspects of NWChem for bond structure studies.

I've been using UF6 as my example molecule (no shortage of literature values to compare against). I've been performing scf/rhf calculations (geometry optimization and frequencies) and I'm wondering if there's a straightforward way to compute the bond dissociation energy? It feels like I'm missing the blindingly obvious.

Thanks,
Tom


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