Hydrogen molecule

From Avogadro - Free cross-platform molecule editor

Task

• Create H₂ molecule using drawing tool.
• Minimize energy, measure length of bond.
• Enable display of it's orbitals.

Solution

Issues

Different optimization mechanisms gives different results:

Force field	Bond lenght, Å
Ghemical	1.01
MMFF(s)	Cannot setup force field
UFF	0.71

According to [1], accurate result is 0.074 nm, so UFF force field should be used.

See also

Hydrogen cluster