Hi everyone.
If the Laplacian of Rho is positive at the BCP, it is usually explained either as a mainly ionic bond, or a charge-shift bond. That makes sense to me since it can be seen as a measure of electron-density depletion at that point in space.
A negative value, on the opposite side, can be regarded as density buildup and thus, a mainly covalent bond.
Since its a Laplacian, I could coarsely think about maxima and minima of a given function, and thus the sign gives a hint about this... but what happens if, at the stationary point, the Lapacian has a value of zero? Is it an inflection point? A 50% covalent, 50% ionic bond?
Or how should I interpret this?
Thanks in advance!
According to this paper: doi: 10.1002/chem.200802134
When the Laplacian of the density gets really close to ZERO or becomes ZERO, it is indicative of a given bond being a CHARGE-SHIFT BOND, for the case of a homonuclear bond.
But take a look at that paper where they decompose the Laplacian in four different portions: a covalent componente, a ionic component, a charge-shift component and a resonance component.
Take care, el ese Mau!!! :p
Dear Oscar,
Thanks for the reference and the explanation.
Best regards.
Gracias, carnal :3
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