Molecular kinetics of solid and liquid CHCl3

Nirvana B. Caballero, Mariano Zuriaga, Marcelo Carignano, Pablo Serra

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We present a detailed analysis of the molecular kinetics of CHCl 3 in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid at pre-melting conditions. Molecular dynamics simulations are used to characterize the rotational dynamics in the solid and liquid phases and to study the local structure of the liquid in terms of the molecular relative orientations. We find that in the pre-melting regime the molecules rotate about the C-H bond, but the rotations are isotropic in the liquid, even at supercooled conditions.

Original languageEnglish
Pages (from-to)69-73
Number of pages5
JournalChemical Physics Letters
Volume585
DOIs
Publication statusPublished - 16 Sep 2013

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solid phases
liquid phases
melting
molecular rotation
Kinetics
kinetics
Liquids
liquids
Melting
coverings
relaxation time
molecular dynamics
Relaxation time
Molecular dynamics
molecules
simulation
Molecules
temperature
Computer simulation
Temperature

ASJC Scopus subject areas

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

Cite this

Molecular kinetics of solid and liquid CHCl3 . / Caballero, Nirvana B.; Zuriaga, Mariano; Carignano, Marcelo; Serra, Pablo.

In: Chemical Physics Letters, Vol. 585, 16.09.2013, p. 69-73.

Research output: Contribution to journalArticle

Caballero, Nirvana B. ; Zuriaga, Mariano ; Carignano, Marcelo ; Serra, Pablo. / Molecular kinetics of solid and liquid CHCl3 In: Chemical Physics Letters. 2013 ; Vol. 585. pp. 69-73.
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