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
Categories:
Teaching
Updated: November 26, 2009
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This is a companion discussion topic for the original entry at https://avogadro.cc/teaching/hydrogen_molecule/