Urea OC(ND_2)_2

PHONON

K.Parlinski and G.Chapuis,
Calculations of the phonon dispersion curves of C_2H_2, OC(ND_2)_2, and Na_2CO_3 from generic force field,
J.Chem.Phys. 110, 6406-6411 (1999).

Crystal: Urea OC(ND_2)_2
Software: MSI, Crystal Builder, Force Field, Minimizer
Space group: cubic,
Lattice constnts: a=5.239, c=4.450 angst.
Supercell: 2x2x2
Force field: Dreiding
Potential: Ewald, VdW: spline, arithmetic LJ12-6

Phonon dispersion relations of urea OC(ND_2)_2:

Phonon Dispersion Curves of tetragonal urea
calculated by force field

Phonon dispersion relations of urea OC(ND_2)_2 compared with inelastic neutron measurements

(J.Lefebvre, M.More, R.Fouret, B.Hennion, and R.Currat, J.Phys.C 8, 2011 (1975)):

Phonon Dispersion Curves of tetragonal urea
calculated by force field compared with neutron measurements

See:

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