Acetylene C_2H_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: acetylene C_2H_2
Software: MSI, Crystal Builder, Force Field, Minimizer
Space group: cubic, Pa-3 (T_h^6) (Z=4)
Lattice constnts: a=6.4637 angst.
Supercell: 2x2x2
Force field: Dreiding
Potential: Ewald, VdW: spline, arithmetic LJ12-6
Phonon dispersion relations of acetylene C_2H_2:
See:
