A Lennard-Jones for bound/unbound atoms?

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The discussion focuses on the treatment of bound and unbound states in Lennard-Jones simulations, particularly for oxygen atoms forming O2 molecules. It highlights the expectation that the attractive force between bound atoms and an unbound atom decreases due to fully occupied electron shells, while the repulsive force remains relatively unchanged. The need for a method to account for these states in simulations is emphasized, suggesting that each oxygen atom should have an associated bound/unbound state. Reference is made to David Pettifor's book, which discusses a generalized Lennard-Jones model and its implications for molecular structure. Understanding these interactions is crucial for accurate simulations of atomic behavior.
kirill77
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The force between two atoms should depend on whether one of them is bound to a third atom or not, right? How is that taken into account when using Lennard-Jones?
I can't find anywhere information on how people treat bound/unbound condition for atoms with Lennard-Jones simulation. Say if I have 3 oxygen atoms flying around and two of them at some point become an O2 molecule, this means their electron shells are now fully occupied - so I am guessing the attractive force between any of those 2 bound atoms and the third (unbound) atom should decrease. At the same time repulsive component shouldn't be affected that much. Is there a way to simulate this with Lennard-Jones somehow? Should I have bound/unbound state associated with every oxygen atom so that I can take this into account when applying Lennard-Jones formula?
 
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I recommend you to read: Chapter 4.2 in David Pettifor's Book: Bonding and Structure of Molecules and Solids. He discusses a generalized LJ Model and shows how the resulting structure depends on the relationship of repulsive and binding contributions.
 

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