Quantum dynamics of CO–H2 in full dimensionality

• Published in: Nature communications Vol. 6; no. 1; p. 6629
• Main Authors: Yang, Benhui, Zhang, P., Wang, X., Stancil, P.C., Bowman, J.M., Balakrishnan, N., Forrey, R.C.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 24.03.2015; Nature Publishing Group
• Subjects: 119/118; 639/638/440; 639/766/34; 639/766/36/1120; 639/766/483/1139; Humanities and Social Sciences; multidisciplinary; Science; Science (multidisciplinary)
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/ncomms7629

Accurate rate coefficients for molecular vibrational transitions due to collisions with H 2 , 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 H 2 -H 2 due to the difficulty of the computations. Here we present essentially exact, full-dimensional dynamics computations for rovibrational quenching of CO due to H 2 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–H 2 rovibrational quenching data needed for astrophysical modelling. Interpreting astronomical observations relies on accurate rate coefficients for molecular vibrational transitions caused by collisions with H 2 . Yang et al . exploit state-of-the-art inelastic quantum dynamic simulations to provide a full-dimensional computation for rovibrational quenching of CO by H 2 .