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FOOF Quantum Calculations

Shown below are geometry optimizations for dioxygen difluoride in order of increasing level of theory. It is important to note that RHF results were used for this webpage as they predicted a lower overall energy of the molecule than UHF. The literature value⁴ for the O-O bond length is 1.214 angstroms and the F-O-O-F dihedral angle was experimentally determined to be 88.1^o. (Correction: DVZ should be DZV in buttons below).

According to the highest level of theory used (DZV), the predicted O-O bond length was 1.37 angstroms and the dihedral angle was predicted to be 90.1^o. While the dihedral angle appears to be a fairly reasonable guess, the O-O bond length had an error of about 13% from the reported literature value. This is the best prediction of the basis sets used, as errors from other predictions become even larger. Again, this suggests that while DZV makes decent predictions, it is far from perfect.

Shown below is an electrostatic potential map for dioxygen difluoride. The red portion of the map indicates higher electron density, while the blue represents lower electron density.

The next section displays information regarding HOMO and LUMO orbitals. The highest occupied molecular orbital was found to be orbital 14. This was determined by summing the electrons in the molecule and dividing by two. Because this came out to be an odd number, we rounded up to 14. The lowest unoccupied molecular orbital was found to be orbital 15, which is one more than the HOMO.

The following table shows dipole moments using RHF results. Interestingly, all of the basis sets except DZV predict this molecule to be non-polar. This makes sense as dihedral angle in all of the molecules is predicted to be 180^o, with the exception of DZV theory. Further examination of molecular geometries shows this to be a valid prediction.

Table 1: Predicted dipole moments for dioxygen difluoride

Theory	Dipole Moment (debye)
AM1	0.000000
PM3	0.000000
6-21G	0.000000
6-31G	0.000000
DZV	0.620916

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