Collision induced dissociation in collinear H+H2: Quantum mechanical probabilities using the time-dependent wavepacket approach

Abstract

A time‐dependent wavepacket approach is used to calculate quantum mechanical probabilities for reaction, dissociation, and inelastic transitions for the collinear H+H₂ system. The interaction used is a realistic LEPS‐type surface. Results are reported for collision energies between 3 and 12 eV and for three different initial vibrational states of the H₂. The probability of reaction is found to be very small at these energies. We find vibrational enhancement of dissociation and the inelastic transition probabilities from a vibrationally excited diatom have an oscillatory structure. We solve the time‐dependent Schrödinger equation using a newly developed predictor–corrector method.