A 3-BODY CALCULATION FOR COLLISION-INDUCED DISSOCIATION

A formulation of the distorted-wave Born approximation for the dissoci ative reaction A + BC --> A + B + C is obtained using the T-matrix rep resentation. The computational procedures for obtaining the cross sect ion are presented. Numerical values of the Ar + H-2 --> Ar + H + H rea ction are calculated with the analytic potential surface BC3(6,8) when the total energies of the system are 0.3, 0.5, 1.0 and 1.2 eV. Presen t results are compared with those of a Monte Carlo trajectory study an d the available-energy hard-sphere model. The cross sections of the re action for the initial diatomic state v = 4 and v = 6 j = 0 are much s maller than those obtained from quasi-classical trajectory (QCT) calcu lations, but those for the initial state v = 10 and v = 14 j = 0 are c lose to the cross sections calculated from QCT. We also calculated the rate constants for the initial state v = 4 j = 0 at six different tem peratures. The rate constant of the present calculation at temperature T = 4500 K is about a half of that obtained from QCT. (C) 1997 Publis hed by Elsevier Science B.V.