Torsional time correlation function for one-dimensional systems with barrier crossing: Periodic potential

Perico, Angelo; Pratolongo, Roberto; Freed, Karl F.; Szabo, Attila
August 1994
Journal of Chemical Physics;8/1/1994, Vol. 101 Issue 3, p2554
Academic Journal
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.


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