Na_2CO_3
PHONON
K.Parlinski and G.Chapuis,
Calculations of the phonon dispersion curves of
C_2H_2,
and
OC(ND_2)_2
Na_2CO_3
from generic force field,
J.Chem.Phys. 110, 6406-6411 (1999).
Crystal: Sodium carbonate Na_2CO_3
Software: MSI, Crystal Builder, Force Field, Minimizer
Space group: beta monoclinic, A2/m, (C_2h^3), (Z=2)
Lattice constnts: a=6.440, b=9.084, c=5.463 angst.,
gamma=103.75 degree
Supercell: 2x2x2
Force field: Dreiding
Potential: Ewald, VdW: spline, arithmetic LJ12-6
Phonon dispersion relations of sodium carbide Na_2CO_3:
See:
