Assignment of the lattice modes in TCNQ0 single crystals

Authors

K.M. White, University of Nebraska - Lincoln
K.-H. Brose, University of Nebraska - Lincoln
Craig J. Eckhardt, University of Nebraska - LincolnFollow

Date of this Version

November 1986

Comments

Published by American Institute of Physics. J. Chem. Physics Volume 85, Issue 10, pp. 5551-5559 (1986). ©1986 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

A complete assignment of the six librational modes of the TCNQ⁰ crystal has been made employing both polarized Raman spectroscopic measurements and lattice dynamical calculations. Agreement between theory and experiment is good and modes at 40.5, 74.5, and 96 cm^-1 are assigned as A_g active and those at 63, 75.5, and 104 cm^-1 are B_g active. The lattice modes are found to be clearly separated from the molecular modes. The study emphasizes the importance of crystal optics and quality in the measurement of the polarized Raman spectra of biaxial crystals. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.