Implement Triple Bonds

[nerffan1]

The edge distances for closed shells suggest a heuristics based off the following molecules:

• P2
• N2
• C2H2

These all include bonds between homogeneous atoms. This might show why monoatomic calculations seem fairly close to the distances.

The molecule SiO suggests that the Bonding FODs closer to an atom will be more alike to the distances of that atom. Here are some steps to create the bonding, triple FODs:

• [ ] Create a perpendicular line and make it of length sqrt(3/8)*a, where a is the edge length
• [x] Add 2 more of these and rotate them by 120 degrees

[nerffan1]

After further acquaintance with a few triple bonded structures, I will favor the atom with the tighter FODs.These trends are more clear in the P-Block since electronegativity goes down, but I am not sure what happens in systems where the Z are too close to each other, especially in metals.

[nerffan1]

Added a crude implementation, but all the cases need to be tabulated. The current heuristic is to follow one of the following

• When the BFODs tighten, then they tend towards the geometry of a face of a tetrahedron pointing towards the favored atom (i.e. the more electronegative one)
• When the BFODs are not tightened, then they can tend toward the geometry of a cross section of a half of a tetrahedron, or even repel when there's too many shielding electrons.

[nerffan1]

Update: The current heuristic is that of dominant atoms. The bonds are placed at what is expected to be the average angle (taken from a regular tetrahedron): ~54.75 degrees. After more testing, we could inform a better angle