Hydrogen Molecule#
Investigate the hydrogen molecule and its bond length using different force fields.
Task#
Create the H2 molecule using the drawing tool.
Optimize the geometry with a variety of force fields and tabulate the resulting bond lengths.
Enable display of its orbitals (?)
Solution#
Force field |
Bond length (Å) |
|---|---|
GAFF |
1.10 |
Ghemical |
1.01 |
MMFF |
Error |
UFF |
0.71 |
An accurate bond length (see sources) for the molecule is 0.074 nm, so the UFF force field should be used.