
TY  - JOUR
A1  - Kansal, MK 
A1  - Trikha, SK 
T1  - Molecular Dynamics of the Phase Transition in Solid Deuterated Methane
JF  - Australian Journal of Physics
JO  - Aust. J.  Phys.
Y1  - 1993
VL  - 46
IS  - 4
SP  - 523
EP  - 534
KW  - 
UR  - https://doi.org/10.1071/PH930523 
N2  - The rotational dynamics of a single deuterated methane molecule in the presence of its twelve nearest neighbours has been studied by using a computer simulation technique. The three-dimensional motion of the tetrahedral molecule is described by the appropriate algorithm equations, as well as by the well known Lennard-Jones potential. The importance of the inverse-twelfth-power repulsive potential for the dynamics of the deuterated methane molecule is also highlighted. The second-nearest neighbour interactions contribute only 7% to the potential energy of the whole system and this hardly affects the dynamics of the central molecule. A detailed analysis of the direction cosine data reveals a change in the dynamical behaviour of the molecule around the transition temperature, which could be attributed to the singularity observed in the specific heat data. Corresponding to the Lennard-Jones potential, the period of oscillation of the central molecule comes out to be 0·38xlO-12 s. Making use of the (dimensionless) average rotational kinetic energy at the transition, (ERK)critical = 6·3, and the period, the transition temperature is found to be 27·7 K, which is in quite good agreement with one of the ..\-type transition temperatures reported by Clusius et al. 
ER  -

