Fluorine Properties
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Introduction Page.
Since this is a diatomic molecule with the same atoms, the dipole moment
is zero. The electronegativity is also the same between each atom.
There would be no difference between the atoms, so the electrostatic
potential would be symmetric.
For the molecular orbital diagram and visuals,
click here.
The below graph shows the potential energy vs bond length of three different
an initio
calculations. As you can see, the highest level of calculation (DZV)
has the lowest potential energy of the three plots. The DZV calculation
depended on the subsequent calculations of the 6-21G and 6-31G basis
sets. The lowest potential energy for the 6-31G basis set was used as a
starting point for the DZV calculations and therefore has the lowest
potential energy.
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AM1 Geometry
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This is the bond length for the Fluorine using the Hamiltonian AM1. The
actual length for the diatomic fluorine is 1.4119angstroms acquired from
NIST. There is a difference of 0.02angstroms using this method. The bond angle is 180 degrees for all images.
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Jmol1 will appear here.
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6-21G Geometry
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This is the bond length for the Fluorine using the basis set of 6-21G.
There is no difference between the actual and experimental values in
this basis set or the 6-31G and DZV sets.
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6-31G Geometry
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This is the bond length for the 6-31G basis set.
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Jmol3 will appear here.
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DZV Geometry
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This is the bond length for the DZV basis set.
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HOMO |
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This is the highest occupied molecular orbital, which means that this
state is the highest energy of all possible orbitals and has two
electrons in each orbit. This orbit is the 9th orbital.
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LUMO |
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This is the lowest unoccupied molecular orbital, which means that this
state is the next lowest orbital structure an electron could transition
to from the HOMO level. This is the 10th molecular orbital.
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Partial Atomic Charges
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This shows the partial charges for the DZV calculations. The partial
charges are zero since both atoms are the same, so neither is more
negative or more positive than the other.
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Vibration for DZV
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This is the Vibration for the DZV calculation. The vibrational frequency
energy is 1131.8cm^-1. The actual vibrational frequency energy from NIST is 916.9cm^-1. Our calculated value overestimates the actual vibrational frequency energy by almost 200cm^-1.
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Based on template by A. Herráez as modified by J. Gutow
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