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Topic: Molecular Orbital Theory  (Read 1815 times)

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Offline irelalex

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Molecular Orbital Theory
« on: March 03, 2017, 02:16:27 AM »
Hi, I have some confusion about Phase and constructive and destructive interference

When building a picture of the molecular orbitals in methane, all of the atomic orbitals in 4 H and 1 C can be in phase, let's call them all positive. This would give them constructive interference and make up a part of the total bonding in CH4.


Now going to the first of the P orbitals, I don't understand how 2 of the 1s orbitals from H's can now be in a negative phase (in phase with the negative side of the p orbital) and the other 2 can be positive (in phase with other side of P orbital). I can't see how they are now different, as they are geometrically similar to each other (on either side of the P AO) and they were in similar (positive) phase during the 1s - 2s MO mentioned in the above paragraph.   How can they change phase?

Any help appreciated, cheers.

Offline irelalex

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Re: Molecular Orbital Theory
« Reply #1 on: March 03, 2017, 02:26:06 AM »
I think I've solved my problem.
I see that the p(x) orbital has an angular node on the yz plane, and will hence sort of 'miss' the electron density of 2 of the hydrogen atoms.
Is this what gives them different phase?


Offline Enthalpy

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Re: Molecular Orbital Theory
« Reply #2 on: March 04, 2017, 12:49:15 PM »
Better.

Just notice that each lobe of these molecular orbitals includes two hydrogen atoms, so all four hydrogens are included. It's a matter of orientation of these lobes: the "axis" passes between two hydrogens.

Similar discussion there
http://www.chemicalforums.com/index.php?topic=46440.0

Perhaps the best entry point is a drawing
http://www.users.csbsju.edu/~frioux/h2bond/MethaneMOBonding.pdf
second figure of the pdf, with hydrogen atoms at each second apex of the cube.

Notice the absence of sp3 hybridization, which pertained to an older theory. But since hybridization seems still useful to chemists for being more manageable, keep it in mind.

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