Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

182 Poster session, J19Potential energy surface and collision dynamics of O 2 ( 3 Σ - g) + H 2Yulia N. Kalugina 1 , François Lique 21 LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540,76058, Le Havre, France; and Department of Optics and Spectroscopy, Tomsk StateUniversity, 36 Lenin av., Tomsk 634050, Russia, kalugina@phys.tsu.ru2 LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540,76058, Le Havre, France; francois.lique@univ-lehavre.frKalugina Y.N.Lique F.We have investigated rotational excitation of the interstellar species O 2 with H 2 . A newfour dimensional potential energy surface for the O 2 - H 2 system has been calculated.Both molecules were treated as rigid rotors. Potential was obtained from the electronicstructure calculations using a single- and double-excitation coupled cluster method withperturbative contributions from connected triple excitations [CCSD(T)]. The four atomswere described using the aug-cc-pVQZ basis set. Bond functions were placed at middistancebetween the O 2 center of mass and the center of mass of H 2 for the betterdescription of the van der Waals interaction. Coupled-state calculations of the inelasticintegral cross sections of O 2 in collisions with para-H 2 and ortho-H 2 were calculated atlow/moderate energies. After Boltzmann thermal averaging, rate coefficients wereobtained for temperatures ranging from 5 to 150 K.Fig. 1: Contour plot of the cut of the 4D PES for fixed φ = 0° and R = 6.25 a 0 .Energy is in cm -1 .