Gatti Fabien, Otto Frank, Sukiasyan Suren, Meyer Hans-Dieter
LSDSMS Unite Mixte de Recherche 5636-Centre National de la Recherche Scientifique, CC 014, Université Montpellier II, F-34095 Montpellier, Cedex 05, France.
J Chem Phys. 2005 Nov 1;123(17):174311. doi: 10.1063/1.2085167.
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.
报道了使用Boothroyd等人[《化学物理杂志》116, 666 (2002)]的势能面，对仲-仲H₂ + H₂碰撞中转动激发进行的全维量子动力学研究。利用多组态含时哈特里算法来传播波包，并通过波包与复吸收势的相互作用的通量分析，确定高达1.2 eV碰撞能量的截面。对总角动量高达J = 70的一系列情况进行了计算；缺失的通道通过J插值算法获得。
