title: Quantum dynamics of CO-H₂ in full dimensionality.
abstract: Accurate rate coefficients for molecular vibrational transitions due to collisions with H₂, critical for interpreting infrared astronomical observations, are lacking for most molecules. Quantum calculations are the primary source of such data, but reliable values that consider all internal degrees of freedom of the collision complex have only been reported for H₂-H₂ due to the difficulty of the computations. Here we present essentially exact, full-dimensional dynamics computations for rovibrational quenching of CO due to H₂ impact. Using a high-level six-dimensional potential surface, time-independent scattering calculations, within a full angular momentum coupling formulation, were performed for the de-excitation of vibrationally excited CO. Agreement with experimentally determined results confirms the accuracy of the potential and scattering computations, representing the largest of such calculations performed to date. This investigation advances computational quantum dynamical studies representing initial steps towards obtaining CO-H₂ rovibrational quenching data needed for astrophysical modelling.
authors: Department of Physics and Astronomy and the Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602, USA.
authors: Benhui
authors: B
authors: Yang
authors: Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
authors: P
authors: P
authors: Zhang
authors: Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
authors: X
authors: X
authors: Wang
authors: Department of Physics and Astronomy and the Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602, USA.
authors: P C
authors: PC
authors: Stancil
authors: Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
authors: J M
authors: JM
authors: Bowman
authors: Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA.
authors: N
authors: N
authors: Balakrishnan
authors: Department of Physics, Penn State University, Berks Campus, Reading, Pennsylvania 19610, USA.
authors: R C
authors: RC
authors: Forrey