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Diboron
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
Antibonding
1s Bonding
1s bonding
2s bonding
2s bonding
2s antibonding
2s antibonding
2p bonding
2p bonding
Orbitals of diboron that correspond to the bonding of electrons occupied at the orbital level.


Potential Energy of Bond Stretching
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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