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The ab initio geometry optimizations are shown below for the
diatomic molecule. The bond angles are not included since they are 180
degrees. No literature values were found for the bond length.
6-21G was the lowest level and contained the smallest basis set used to optimize the geometry of Diboron.
6-31G was the next highest level and contained the
next largest basis set used to optimize the geometry of Diboron.
DZV was the highest level and contained the
largest basis set used to optimize the geometry of Diboron. This
was found to have the best level of theory for geometry optimization.
The highest occupied molecular orbit (HOMO) was
calculated by summing the total electrons and dividing by two. The fifth
orbital in this case is the highest occupied molecular orbit.
The lowest unoccupied molecular orbit (LUMO) was calculated by summing
the total electrons and dividing by two. The sixth orbital in this case
is the lowest unoccupied molecular orbit.
Because diboron contain the same atom and perfectly symmetrical, there is no electrostatic potential.
Because diboron contains the same atom perfectly
symmetrical, there is no partial charge found on any of the atoms.
Table 1.
Bond type
|
Orbital
|
1s Antibonding
|
 |
1s Bonding
|
|
2s bonding
|
|
2s antibonding
|
|
2p bonding
|
|
Orbitals of diboron that correspond to the bonding of electrons occupied at the orbital level.
Figure 1. Potential energy of bond stretching. The gap, shown by the red,
blue green curves, that is shown around 1 angstrom is caused by the
quantum mechanical orbital switching between covalent and ionic bonding
assumptions. The correction of the curves is represented by the black
curve, 621_Energy_splice.
The dipole moments found for diboron were all found to be zero due
to the fact that it contains the same atoms and conserve a perfectly
symmetrical shape.
Based on template by A. Herráez as modified by J. Gutow
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