Reaction path and variational transition state theory rate constant for Li++H2Orarr;Li+(H2O) association

摘要

Canonical variational transition state theory rate constants are calculated for Li++H2Orarr;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.