Reaction path and variational transition state theory rate constant for Li++H2O→Li+(H2O) association

Sandra L. Mondro, Scott Vande Linde, William L. Hase

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Abstract

Canonical variational transition state theory rate constants are calculated for Li++H2O→Li+(H2O) recombination. Temperature dependence transition states are determined by finding the maxima in the free energy along the reaction path. Only one maximum is found at each temperature. The transition state theory rate constants are larger than those determined in a previous quasiclassical trajectory study of Li++H2O recombination. This results from a dynamical recrossing of the transition state dividing surface in the trajectory calculations.

Original languageEnglish
Pages (from-to)3783-3787
Number of pages5
JournalThe Journal of Chemical Physics
Volume84
Issue number7
DOIs
StatePublished - 1985

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