Journal of Chemical Physics, Vol.101, No.3, 2554-2561, 1994
Torsional Time-Correlation Function for One-Dimensional Systems with Barrier Crossing - Periodic Potential
The one-variable Smoluchowski equation is used to study various systematic approximation schemes to the torsional angle time correlation function for a system with a multibarrier periodic potential. The memory function is evaluated as a function of the barrier height using both the Mori continued fraction expansion and a related but more efficient matrix expansion method. An exact integral relation for the correlation time is derived and is compared with the approximations.
Keywords:DYNAMICS