MO Orbital Lab - Part I MO diagram of oxygen molecule O2...

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Part I: MO diagram of oxygen molecule, O2 Below is the energy level diagram found from GaussView of an O2 molecule: Figure 1: O2 Molecule Energy Level Diagram One neutral oxygen atom has a total of 8 electrons, and an O2 molecule contains 16 electrons. The 1s orbital holds a total of 4 electrons, which 2 electrons go into the bonding orbital and 2 electrons go into the antibonding orbital. So the 1s orbital is completely filled in this molecule, which can be somewhat ignored because it’s not part of the valence electrons. The valence electrons are in the 2s and 2p orbitals. With 4 electrons placed in the 1s orbital, there are 12 more electrons remaining to be placed in the O2 molecule. The σ and σ* 2s orbital is also completely filled, putting 4 more electrons into the orbital. In result, there are 8 more electrons remaining to be filled into the 2p orbitals. 2 electrons go into the σ 2p suborbital, 4 electrons into the π 2p suborbitals, and the final 2 into the π* 2p suborbitals.
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The bond order for the O2 molecule is the number of bonding pairs minus the number of antibonding pairs. Since there are 5 bonding pairs and 3 antibonding pairs, the bond order is 2. To put the bond order in another way, the number 2 is the number of bonds in the O2 molecule, or a double bond. Below are shots of the O2 molecule: Figure 2: σ* 1s Orbital of the O2 Molecule This is a σ* 1s orbital of the O2 molecule. The calculation for the σ* 1s orbital is about 0.001 bigger than the 1s bonding orbital, which can be compared between 1 and 2 in figure 1. The third calculation made is the σ 2s orbital of the molecule. Figure 3: σ 2s Orbital of the O2 Molecule
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According to the calculations on Figure 1, the σ 2s orbital has lower energy than the σ* 2s orbital by about 0.609. What’s shown so far is that the antibonding suborbital have higher energy than the bonding suborbital in their proper orbitals. Figure 4: π 2p Suborbital of the O2 Molecule Figure 4 shows a π 2p suborbital for the O2 molecule. The energy is -0.857, which is the same for both number 5 and 6 in figure 1. The reason for this is because the number 6 suborbital is another π 2p suborbital. The only difference is how the orbitals are placed in the molecule. Below is the other π 2p suborbital: Figure 5: π 2p Suborbital of the O2 Molecule #2
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