A three-body calculation for collision-induced dissociation Original Research Article

A formulation of the distorted-wave Born approximation for the dissociative reaction A + BC → A + B + C is obtained using the T-matrix representation. The computational procedures for obtaining the cross section are presented. Numerical values of the Ar + H2 → Ar + H + H reaction 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. Present results are compared with those of a Monte Carlo trajectory study and the available-energy hard-sphere model. The cross sections of the reaction for the initial diatomic state ν = 4 and ν = 6 j = 0 are much smaller than those obtained from quasi-classical trajectory (ACT) calculations, but those for the initial state ν = 10 and ν = 14 j = 0 are close to the cross sections calculated from QCT. We also calculated the rate constants for the initial state ν = 4 j = 0 at six different temperatures. The rate constant of the present calculation at temperature T = 4500 K is about a half of that obtained from QCT.