State-to-state time-dependent wavepacket approach to reactive scattering: State-resolved cross-sections for D+H2(v=1, j=1, m)→H+DH(v̄, )

Abstract

In a recent letter (Science, 1992, 257, 522) the time-dependent wavepacket approach to reactive-scattering was utilized to extract state-to-state scattering cross-sections for D+H ₂ (v, j)→H+DH(, @#x0304;) at high energies. Results from 1.3 up to 2.25 eV total energy, with a fine enough grid to enable appropriate averages simulating the experimental conditions, are reported. We briefly review the formalism used for the simulations and explain how coordinate grid-reduction techniques concentrate the numerical effort in a small, strong interaction region, enabling calculations of state-resolved cross-sections for this demanding reaction. We then study the results in more detail by examining their variation with collision energy, final rotational 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).