Hydrogen Clusters#
Investigate the intermolecular interactions of solid hydrogen.
Task#
Create 7 molecules of hydrogen. Optimize the geometry using the UFF forcefield and correct figure until all molecules are standing in a flat hexagonal order. Check the energy of interaction and distance between molecules.
Solution#
Cell parameters |
a |
b |
c |
α |
β |
γ |
|---|---|---|---|---|---|---|
Webelements |
470 pm |
470 pm |
340 pm |
90.0° |
90.0° |
120.0° |
UFF |
486-496 pm |
486-496 pm |
324 pm |
90.0° |
90.0° |
120.0° |
Space group: P63/mmc (Space group number: 194).
Structure: hcp (hexagonal close-packed).
Issues#
Melting of this cluster is poorly controllable.
Cluster is a bit deformed, with long optimization some molecules tend to rotate and stand skew to neighbours.
Since UFF does not properly include quantum mechanical effects and hydrogen bonding, the configuration and size of the unit cell are somewhat different than the experimental configuration.