STATE-TO-STATE TIME-DEPENDENT WAVEPACKET APPROACH TO REACTIVE SCATTERING - STATE-RESOLVED CROSS-SECTIONS FOR D-2(V=1, J=1,M)-]H+DH((V)OVER-BAR,(J)OVER-BAR)(H)

In a recent letter (Science, 1992, 257, 522) the time-dependent wavepa cket approach to reactive-scattering was utilized to extract state-to- state scattering cross-sections for D + H-2(v, j) --> H + <DH((v)over bar, (j)over bar)> at high energies. Results from 1.3 up to 2.25 eV to tal energy, with a fine enough grid to enable appropriate averages sim ulating the experimental conditions, are reported. We briefly review t he formalism used for the simulations and explain how coordinate grid- reduction techniques concentrate the numerical effort in a small, stro ng interaction region, enabling calculations of state-resolved cross-s ections for this demanding reaction. We then study the results in more detail by examining their variation with collision energy, final rota tional state, and the individual initial H-2 magnetic quantum number ( measured along the incident linear momentum of the D atom relative to the H-2 centre-of-mass).