Molecular kinetics of solid and liquid CHCl3

NIRVANA B. CABALLERO; MARIANO ZURIAGA; M. A. CARIGNANO; PABLO SERRA

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2013 vol. 585 p. 69 - 73

0009-2614

We present a detailed analysis of the molecular kinetics of CCl$_3$H 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 the solid at pre-melting conditions. Molecular dynamics simulations is 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.