Rotational excitation cross sections of para-H_2 + para-H_2 collisions.A full-dimensional wave-packet propagation study using an exact form of the kinetic energy

摘要

A full-dimensional quantum dynamical study of the rotational excitation in para-para H_2 + H_2 collisions using the potential-energy surface of Boothroyd et al.[J.Chem.Phys.116,666 (2002)] is reported.The multiconfiguration time-dependent Hartree algorithm is utilized to propagate wave packets and the cross sections for collision energies up to 1.2 eV are determined by a flux analysis through the interaction of the wave packet with a complex absorbing potential.Calculations for a collection of total angular momenta up to J=70 are performed;the missing channels are obtained with a J-interpolation algorithm.