Transition state theory with Tsallis statistics.
作者： Wolfgang Quapp , Alraune Zech
DOI: 10.1002/JCC.21349
关键词:
摘要: We discuss the rate of an elementary chemical reaction. use reaction path and especially its saddle point on potential energy surface. The connects reactant product a over transition state (TS). Usually, TS is assumed near or at single path. By means comparison statistics states TS, one can estimate by Eyring theory. propose to Tsallis seldom accidents. Thus, we generalize well known Boltzmann-Gibbs which limiting case statistics. features this non-extensive thermo- basic properties are employed derive (approximated) partition functions, they applied rates. approximation includes factorization functions. theory HCN isomerization HNC, H2+CN ! H+HCN. It allows accordance with experimental estimations
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