Molecular kinetics of solid and liquid CHCl${}_3$

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.

Chemical Physics Letter (in press). 14 pages, 7 figures

References in corpus (3)

• Canonical sampling through velocity-rescaling
• Local order and orientational correlations in liquid and crystalline phases of carbon tetrabromide from neutron powder diffraction measurements
• The Plastic and Liquid Phases of CCl${}_3$Br Studied by Molecular Dynamics Simulations

Cited by in corpus (2)

• Structure and Dynamics of [PF${}_6$][P${}_{1,2,2,4}$] from Molecular Dynamics Simulations
• The structure of PX3 (X=Cl, Br, I) molecular liquids from X-ray diffraction, Molecular Dynamics simulations and Reverse Monte Carlo modeling