Rotational relaxation characteristics of the monoclinic phase of CCl 4

Mariano Zuriaga, Marcelo Carignano, Pablo Serra

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We present a study of crystalline CCl4 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 C3 symmetry axes, however at high temperatures, rotations about the C2 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.

Original languageEnglish
Article number044504
JournalJournal of Chemical Physics
Volume135
Issue number4
DOIs
Publication statusPublished - 28 Jul 2011
Externally publishedYes

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Molecules
Relaxation time
Temperature
molecules
relaxation time
Nuclear quadrupole resonance
Poisson Distribution
Poisson distribution
molecular rotation
nuclear quadrupole resonance
Relaxation processes
symmetry
Molecular Dynamics Simulation
Molecular dynamics
Activation energy
molecular dynamics
activation energy
Crystalline materials
Computer simulation
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

Rotational relaxation characteristics of the monoclinic phase of CCl 4 . / Zuriaga, Mariano; Carignano, Marcelo; Serra, Pablo.

In: Journal of Chemical Physics, Vol. 135, No. 4, 044504, 28.07.2011.

Research output: Contribution to journalArticle

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