Hydrogen Molecule

Investigate the hydrogen molecule and bond length using different force fields.

Task

  • Create 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.

See also

Hydrogen cluster

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