ROTATIONAL SURPRISALS AND ENERGY DISPOSAL FROM STATISTICAL SIMULATIONS OF THE CROSSED-BEAM REACTION C(P-3)-]CN(NU)+O(P-3)(NO)

Statistical simulations of the crossed molecular beam experiments by N aulin et al. ( 1991) on the reaction C(3P) + NO --> CN(upsilon) + O(3P ) are carried out using the RRKM-SA algorithm. This study is complemen tary to the previous calculations by Wallin et al. ( 1992) on the same system, but a more extensive comparison with the experiments is perfo rmed. In addition to vibrational quantum number distributions, rotatio nal surprisal parameters and fractional values of the total energy in vibration, rotation and translation are presented. Excellent agreement with experiments is obtained for both the rotational surprisals and t he fractional values of the total energy by using artificially small p otential parameters. This means much smaller impact parameters and the reby also lower values of the angular momenta. The use of free paramet ers for the fitting is usually not necessary for the successful applic ation of the computational algorithm. This clearly indicates that dyna mical non-statistical features are operative for the present reaction. All vibrational quantum numbers are populated up to the excitation li mit but the calculated distributions depart considerably from the expe rimental results at upsilon = 2 and upsilon = 3. It is concluded that if a barrier other than the centrifugal barrier exists in the entrance channel it cannot be larger than 0.046 eV.