Rovibrational energy transfer in ortho-H2+para-H2 collisions.
We present the results of a full-dimensional quantum mechanical study of the rovibrational energy transfer in the collision between ortho-H2 and para-H2 in the energy range of 0.1-1.0 eV. The multiconfiguration time-dependent Hartree algorithm has been used to propagate the wave packets on the global potential energy surface by Boothroyd et al. [J. Chem. Phys. 116, 666 (2002)] and on a modification of this surface where the short range anisotropy is reduced. State-to-state attributes such as probabilities or integral cross sections are obtained using the formalism of Tannor and Weeks [J. Chem. Phys. 98, 3884 (1993)] by Fourier transforming the correlation functions. The effect of initial rotation of the diatoms on the inelastic and de-excitation processes is investigated.
Panda
Aditya N
AN
Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. aditya@pci.uni-heidelberg.de
Otto
Frank
F
Gatti
Fabien
F
Meyer
Hans-Dieter
HD