Calculations of Frequencies and Intensities of the Lattice Vibrations of Thiourea and Thiourea-d4

Abstract

Articles you may be interested inLattice vibrations of semirigid molecules: Low-frequency vibrations of 4,4-difluorobenzophenone and 4,4dichlorobenzophenone J. Chem. Phys. 106, 9505 (1997); 10.1063/1.473852 Vibrational calculations on the biphenyl crystal: The mixing between low frequency internal and lattice modesFrequencies of the lattice vibrations~of .. the room-temperature modification of thiourea and deuterated thiourea have been calculated assuming a simple force field. The calculated frequencies are in good agreement with the observed frequencies in the Raman and far-infrared spectra. Approximate relative intensities of the lattice vibrations in both spectra have been calculated and used to check the assignments given by the frequency calculation. One of the intermolecular force constants, 0.173 mdyn/1, seems to represent a fairly strong S·· ·H-N hydrogen bond.

Dielectric and light scattering spectroscopy of incommensurate phases in crystals

“…Lattice dynamical calculation (Takahashi, Schrader, Meier and Gottlieb, 1967) has shown that the soft-mode eigenvector consists mainly of a polar molecular libration about the c axis combined with a nonpolar translation along the a axis (see also .…”

Optical Properties of Lattice Vibrations in Molecular Crystals

“…All data required for the calculation are taken from the work of Takahashi et el. [19]. These authors have also calculated the transformation matrix A, which is also needed for the calculation.…”