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Issue 1, 2017
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Comparative experimental and theoretical study of the rotational excitation of CO by collision with ortho- and para-D2 molecules

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Abstract

A joint crossed beam and quantum mechanical investigation of the rotationally inelastic collisions of CO with ortho- and para-D2 molecules is reported. A new 4D potential energy surface (PES) averaged over the ground vibrational states of D2 and CO is used to calculate the rovibrational bound states of the ortho-D2–CO complexes. Close coupling calculations are then performed in the rigid rotor approximation for ortho- and para-D2 colliding with CO for the experimentally investigated transition of CO (j = 0 → 1) and for collision energies ranging from 0.1 to 25 cm−1. The agreement between theory and experiment is found to be very good for both the bound state energies of the ortho-D2–CO complexes and for the inelastic scattering cross-sections showing that the free rotation of two rigid rotors is a very good model of the D2–CO system in this low collision energy domain.

Graphical abstract: Comparative experimental and theoretical study of the rotational excitation of CO by collision with ortho- and para-D2 molecules

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Publication details

The article was received on 16 Sep 2016, accepted on 16 Nov 2016 and first published on 17 Nov 2016


Article type: Paper
DOI: 10.1039/C6CP06404C
Citation: Phys. Chem. Chem. Phys., 2017,19, 189-195
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    Comparative experimental and theoretical study of the rotational excitation of CO by collision with ortho- and para-D2 molecules

    T. Stoecklin, A. Faure, P. Jankowski, S. Chefdeville, A. Bergeat, C. Naulin, S. B. Morales and M. Costes, Phys. Chem. Chem. Phys., 2017, 19, 189
    DOI: 10.1039/C6CP06404C

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