Hydrogen Clusters

Investigate the intermolecular interactions of solid hydrogen.

Task

Create 7 molecules of hydrogen. Run optimization 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
Webelements1 470 pm 470 pm 340 pm 90.000° 90.000° 120.000°
UFF 486-496 pm 486-496 pm 324 pm 90.000° 90.000° 120.000°
             
  • 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.

See also

Hydrogen molecule

Categories:

Updated:

Leave a Comment