Hydrogen Molecule
Investigate the hydrogen molecule and bond length using different force fields.
Task
- Create \(\ce{H2}\) molecule using drawing tool.
- Minimize energy, measure length of bond.
- Enable display of it’s orbitals.
Solution
Issues
Different force fields give different results:
| Force field | Bond length (Å) |
|---|---|
| GAFF | 1.10 |
| Ghemical | 1.01 |
| MMFF(s) | Cannot setup force field |
| UFF | 0.71 |
According to 1, accurate result is 0.074 nm, so the UFF force field should be used.
Comments