Calculations of the phonon dispersion curves of C2H2, OC(ND2)(2), and Na2CO3 from generic force field

The phonon dispersion curves of cubic acetylene, tetragonal urea, and monoclinic sodium carbonate are calculated from the generic force field using the direct method. The force constants of the dynamical matrix are determined from the forces induced by the displacement of an atom in the simulated supercell. The obtained dispersion curves are displayed along many high-symmetry lines of the Brillouin zone. For sodium carbonate, a soft mode has been found. The dispersion curves of urea fit quite well to the measured phonons. The results show that the force field approach leads to reasonable description of the lattice dynamics of crystals. (C) 1999 American Institute of Physics. [S0021-9606(99)50211-0]. [References: 31]


Published in:
Journal of Chemical Physics., 110, 13, 6406-6411
Year:
1999
Keywords:
Note:
Apr 1
Laboratories:




 Record created 2006-03-07, last modified 2018-01-27


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