Abstract
Lattice-dynamical calculations in the rigid-body approximation were performed for the dimer and tetramer phases of N-methyl-N-ethyl-morpholinium bis(tetracyanoquinodimethane) which are the phases above and below the spin-Peierls transition, respectively. A suitable choice of nonbonded atom-atom potentials gave a good agreement between the calculated phonon frequencies and the absorption-line frequencies in the far-infrared spectra. The polarization properties of the absorption lines were also consistent with the calculated phonon modes. The far-infrared lines assigned to lattice phonons include the 150.5 and 130.5 lines in the dimer phase and the corresponding lines at 156 and 126 in the tetramer phase. The frequency shifts upon the spin-Peierls transition are reproduced in the calculations and ascribed to the lattice distortion caused by the transition.
- Received 11 December 1987
DOI:https://doi.org/10.1103/PhysRevB.37.7691
©1988 American Physical Society