Calculation of Cl2 vibrational distributions after vibrational predissociation of He2-Cl2 -: art. no. 216101

A model for obtaining vibrational distributions of the Cl 2 fragment produced after He 2-Cl 2(B) predissociation, when the dynamics is simulated by a full-dimensional wave-packet method is presented. A finite grid size and absorbing boundary conditions, required to make the quantum-mechanical simulation tractable, were used. Using the P C v(t) and P P v(t) probabilities calculated from the wave-packet dynamical simulation as inputs, the evolution of P norm vf(t) with time is obtained. It was observed that P norm vf(t) is sufficiently stabilized at t=6.5 ps as to obtain an estimate for the vibrational populations.