Molecular Orbitals of H₂O₂

In this section the various molecular orbitals of H₂O₂ of are displayed. These orbitals were generated from our DZV basis set. The electrostatic potential map and the partial charges on each atom are also displayed.

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CLICK IMAGE TO ACTIVATE 3D Fig 1: Electrostatic potential map of H₂O₂

In the electrostatic potential map red indicates electron rich regions, and blue are electron poor regions. Unsurprisingly, the electron rich regions are concentrated around the oxygens in the molecule, this is also seen in the partial charges displayed in figure 2.

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CLICK IMAGE TO ACTIVATE 3D Fig 2: Partial charges on hydrogen peroxide

The partial charges of the peroxide is displayed in figure 2. The oxygen's have a partial negative charge due to there strong electronegativities.

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CLICK IMAGE TO ACTIVATE 3D Fig 3: The 2p pi orbital of the two oxygens.

The 2p pi orbital is displayed at right in figure 3.

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CLICK IMAGE TO ACTIVATE 3D Fig 4: HOMO of hydrogen peroxide is the 2p pi anti-bonding orbital.

The highest occupied molecular orbital (HOMO) is displayed in figure 4. It is the 2p pi anti-bonding orbital of the two oxygens. It makes sense that this would be the HOMO, because the two oxygens share 10 electrons between them; six of the electrons would go into the 2p bonding orbitals and 4 would go into the 2p anti-bonding orbital. It could be argued that 2 of the electrons will go into the 2p sigma anti-bonding orbital. This, however, is not the case; when geometries of the molecule were calculated, one set of calculations was done assuming that all the valence electrons were paired (RHF) and the other assuming that they 2 were unpaired (UHF) RHF vs UHF. The calculations from RHF produced the most favorable geometries.

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CLICK IMAGE TO ACTIVATE 3D Fig 5: LUMO is the sigma 2p anti-bonding orbital, interacting with the H 2s orbital.

The lowest unoccupied molecular orbital (LUMO) is displayed in figure 5. The LUMO consists of the anti-bonding sigma p orbital of the 2 oxygens, which is interacting with the empty 2s orbital of the H.

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CLICK IMAGE TO ACTIVATE 3D Fig 6: The 2p Oxygen orbital anti-bonding with 2s H orbital.

Figure 6 illustrates the anti-bonding 2p pi orbital of the 2 oxygens anti-bonding with the 2s orbitals of the hydrogens.

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Molecular Orbitals of H2O2

Molecular Orbitals of H₂O₂