title: Rotational relaxation characteristics of the monoclinic phase of CCl4.
abstract: We present a study of crystalline CCl(4) spanning up to 10 orders of magnitude in time at temperatures ranging from 160 K to 190 K using molecular dynamics simulations. The relaxation process is studied using angular self correlation functions. The results show that each of the four nonequivalent molecules of the monoclinic phase have a particular relaxation time. Two of the molecules relax in an exponential way and the two other molecules have a more complex behavior, especially at the lower temperatures. In all cases, the molecular rotations correspond to quick jumps between equivalent tetrahedral equilibrium positions. Most of these rotations are about the C(3) symmetry axes, however at high temperatures, rotations about the C(2) symmetry axes are observed as well. The waiting time between rotations follows a Poisson distribution. The calculated relaxation times show an Arrhenius behavior with different activation energy for different nonequivalent molecules, in line with recently published findings of nuclear quadrupole resonance experiments.
authors.affiliation: Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba, Córdoba, Argentina. zuriaga@famaf.unc.edu.ar
authors.forename: Mariano
authors.initials: M
authors.lastname: Zuriaga
authors.forename: Marcelo
authors.initials: M
authors.lastname: Carignano
authors.forename: Pablo
authors.initials: P
authors.lastname: Serra
mesh_terms: D002251:Carbon Tetrachloride / Q000737:chemistry*; D003460:Crystallization; D056004:Molecular Dynamics Simulation; D013696:Temperature
chemical_list: D002251:Carbon Tetrachloride