Quantum dynamics of CO-H${}_2$ in full dimensionality

Abstract

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 deexcitation 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 dynamics studies representing initial steps toward obtaining CO-H${}_2$ rovibrational quenching data needed for astrophysical modeling.

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• Machine-learning-corrected quantum dynamics calculations
• Stereodynamic control of cold rotationally inelastic CO + HD collisions
• Absolute measurements of state-to-state rotational energy transfer between CO and H2 at interstellar temperatures
• Full-dimensional quantum scattering calculations on ultracold atom-molecule collisions in magnetic fields: The role of molecular vibrations
• Nonrigidity effects -- a missing puzzle piece in the description of low-energy anisotropic molecular collisions
• Imaging scattering resonances in low-energy inelastic ND${}_3$-H${}_2$ collisions