Rotational excitation cross sections of para-H2 + para-H2 collisions. A full-dimensional wave-packet propagation study using an exact form of the kinetic energy.
A full-dimensional quantum dynamical study of the rotational excitation in para-para H2 + H2 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.
Gatti
Fabien
F
LSDSMS Unite Mixte de Recherche 5636-Centre National de la Recherche Scientifique, CC 014, Université Montpellier II, F-34095 Montpellier, Cedex 05, France. gatti@univ-montp2.fr
Otto
Frank
F
Sukiasyan
Suren
S
Meyer
Hans-Dieter
HD