Quantum dynamics of CO–H2 in full dimensionality

Benhui Yang, P. Zhang, X. Wang, P.C. Stancil (), J.M. Bowman, N. Balakrishnan and R.C. Forrey
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Benhui Yang: The University of Georgia
P. Zhang: Duke University
X. Wang: Emory University
P.C. Stancil: The University of Georgia
J.M. Bowman: Emory University
N. Balakrishnan: University of Nevada Las Vegas
R.C. Forrey: Penn State University

Nature Communications, 2015, vol. 6, issue 1, 1-8

Abstract: 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.

Date: 2015
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DOI: 10.1038/ncomms7629

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