Abstract
Results from recent three-dimensional natural coordinate reactive scattering calculations are presented. Extensions of the scattering method of Wyatt to systems with nonlinear intermediates are discussed. Rate constants for the reaction H + H2 (v = 1) at 300 K are presented and compared with classical trajectory calculations and with experiment. The quantum results are in reasonable agreement with experiment, but the classical results greatly underestimate the reaction rate. Total cross sections and relative rate constants are presented for the F + H2 (v = 0) reaction and compared with classical results and experiment. Total cross sections for the H + O2 reaction are presented that demonstrate the enhancement of reaction caused by reagent vibrational energy.
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