Flourine

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F₂Quantum Calculations

Shown below are geometry optimizations for diatomic fluorine in order of increasing level of theory. The literature value³ for the bond length of diatomic fluorine is 1.412 angstroms. According to optimizations using these basis sets, both 6-21G and 6-31G most closely matched this value, predicting a bond length of 1.41 angstroms. Bond angles were not including, because this is a diatomic molecule with assumed bond angle of 180^o.

The next section displays information regarding HOMO and LUMO orbitals. The highest occupied molecular orbital was found to be orbital 9. This was determined by summing the electrons in the molecule and dividing by two. The lowest unoccupied molecular orbital was found to be orbital 10, which is one more than the HOMO.

Electrostatic potential and partial atomic charges could not be predicted because this molecule consists of only fluorine atoms with a pure covalent bond. GamessQ and MacMolPlot measured a dipole moment of 0.00000 for all basis sets, which is to be expected.

Figure 1 shows a graph of potential energy vs. bond length for diatomic fluorine. As observed in the figure, the highest level of theory (DVZ), gives the lowest potential energy.

Figure 1: Potential Energy vs. Bond Length for F₂

Table 1 illustrates the molecular orbitals present in fluorine.

Table 1: Molecular Orbitals in Diatomic Fluorine

Bonding	Orbital
S sigma bonding
S sigma anti-bonding
P bonding
P anti-bonding
P² bonding
P² anti-bonding

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