Rovibrational energy transfer in ortho-H2 + para-H2 collisions

A. N. Panda , Frank Otto , H.-D. Meyer , Fabien Gatti (1)

1 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier

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.

Domaines: Chimie théorique et/ou physique

A. N. Panda, Frank Otto, H.-D. Meyer, Fabien Gatti. Rovibrational energy transfer in ortho-H2 + para-H2 collisions. Journal of Chemical Physics, 2007, 127, pp.114310. ⟨10.1063/1.2776266⟩. ⟨hal-00171328⟩