Author Topic: Could ATK calculate the "bond population" ?  (Read 11276 times)

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Offline perfetti

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Re: Could ATK calculate the "bond population" ?
« Reply #15 on: December 7, 2012, 21:05 »
Dear Dr. Blom,
       Can you tell me how to actually compute the bond strength? 
        :D

Offline Anders Blom

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Re: Could ATK calculate the "bond population" ?
« Reply #16 on: December 9, 2012, 23:42 »
The concept of "bond strength" in ambiguous. See http://en.wikipedia.org/wiki/Bond_strength. As you can see, indeed the Mulliken overlap population is one type of measure of the bond strength, but there are others, and each one is computed in a different way. As the Wikipedia page says, to calculate the bond energy "requires lengthy calculations, even for the simplest bonds", and similar is true for bond-dissociation energy. Plus, it's mostly a concept used for molecules where the system makes sense if you break a single bond.

So, for a complex system, probably the overlap population is as good as you can get it. As with most things - the important thing is to define and motivate why you quote and use a particular number in a publication, and not just rely on any standard definition of ambiguous concepts. So, don't call it "Bond Strength", just call it Mulliken overlap population, and say that you use this as a measure of the bond strength.