SAPT_Decomposition

Hi,
I was doing EDA analysis what I observed for a non-covalent dimer exchange term is highly positive. I am not able to clearly understand what this term mean , is there any any physical meaning in simple sense

Thanks,
Sibali

Hi Sibali,

In general, the exchange term represents the repulsion felt between the two monomers as they are brought into contact with one another, and is related to the degree of orbital overlap between the monomers. Since it’s always a repulsive (destabilizing) interaction, it will always be positive – sometimes highly so, if the two monomers are way too close to one another.

~ Dom

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