A LOW-ENERGY QUASI-CLASSICAL TRAJECTORY STUDY OF O(P-3)+OH(P-I2)-]O2(SIGMA-3(G)-)+H(S-2) .2. RATE CONSTANTS AND RECROSSING, ZERO-POINT ENERGY EFFECTS

Quasiclassical trajectory calculations for the title reaction have been carried out using the recent double many body expansion III potential-energy surface by Varandas et al. (1988). Recrossing factors are calculated and found to depend strongly on how the vibrational zero-point energy is treated. Detailed and thermal rate constants for the temperature range 20-500 K are presented. Comparisons with experiments, trajectory calculations by Miller (1986), and by Quintales et al. (1988), and a previously proposed extended Langevin model are made. It is noted that the coupling of the electronic and nuclear motion in OH may have a large effect on the thermal rate constant below 200 K. Close complex formation rate constants are calculated and found to agree well with the experimental rate constants. © 1990 American Institute of Physics.