March 28, 2024, 10:36:28 PM
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Topic: hybridisation  (Read 6384 times)

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Offline Enthalpy

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Re: hybridisation
« Reply #15 on: July 04, 2017, 03:36:10 AM »
I wouldn't put that orbitals are one-electron functions. HOMO is usually occupied by an electron pair, and is stationary. But considering these two electrons independently of the others is an approximation, fully agreed.

The Slater determinant is not precisely the total wave function, as this process neglects the forces between the electrons. Slater is only a step after the Hartree-Fock approximation, which lacks accuracy for taking individual electrons that don't interact. This misses the shielding effect for instance, or if shielding by "deeper" shells is introduced in the model, it misses more subtle but consequent effects.

Offline Irlanur

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Re: hybridisation
« Reply #16 on: July 04, 2017, 10:08:43 AM »
Quote
I wouldn't put that orbitals are one-electron functions. HOMO is usually occupied by an electron pair, and is stationary.

spin is part of the electrons wavefunction. If you "put 2 electrons into the HOMO", you specifically only mean that the spatial part of the orbital. in principle an orbital is a function of the position as well as the spin state on an electron.

Nevertheless, none of this is relevant for the discussion of the significance on Hybridization.

this is actually a pretty good text: http://www.spq.pt/magazines/RPQ/280/article/736/pdf

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