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Modeling proton mobility in acidic zeolite clusters. II. Room temperature tunneling effects from semiclassical rate theory
 

Summary: Modeling proton mobility in acidic zeolite clusters. II. Room temperature
tunneling effects from semiclassical rate theory
Justin T. Fermann
Department of Chemistry University of Massachusetts, Amherst, Massachusetts 01003
Scott Auerbacha)
Department of Chemistry and Department of Chemical Engineering, University of Massachusetts, Amherst,
Massachusetts 01003
Received 30 August 1999; accepted 24 January 2000
We have developed a novel semiclassical transition state theory SC-TST for truncated parabolic
barriers, based on the formulation of Hernandez and Miller Chem. Phys. Lett. 214, 129 1993 .
Our SC-TST rate coefficient has the form kSC-TST
kTST
, where depends on the zero point
corrected barrier, E0 , and the barrier curvature, F

. Our rate expression is stable to arbitrarily
low temperatures, as opposed to purely harmonic SC-TST, because we identify the maximum
possible semiclassical action in the reaction coordinate. For low temperatures, we derive an
analytical approximation for that is proportional to e E0. We develop a theory for the tunneling
crossover temperature, Tx , yielding kBTx F

  

Source: Auerbach, Scott M. - Department of Chemistry, University of Massachusetts at Amherst

 

Collections: Chemistry