Torsional time correlation function for one-dimensional systems with barrier crossing: Periodic potential
- 1 August 1994
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 101 (3) , 2554-2561
- https://doi.org/10.1063/1.467628
Abstract
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
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