title: On the importance of full-dimensionality in low-energy molecular scattering calculations.
abstract: Scattering of H2 on CO is of great importance in astrophysics and also is a benchmark system for comparing theory to experiment. We present here a new 6-dimensional potential energy surface for the ground electronic state of H2-CO with an estimated uncertainty of about 0.6 cm(-1) in the global minimum region, several times smaller than achieved earlier. This potential has been used in nearly exact 6-dimensional quantum scattering calculations to compute state-to-state cross-sections measured in low-energy crossed-beam experiments. Excellent agreement between theory and experiment has been achieved in all cases. We also show that the fully 6-dimensional approach is not needed with the current accuracy of experimental data since an equally good agreement with experiment was obtained using only a 4-dimensional treatment, which validates the rigid-rotor approach widely used in scattering calculations. This finding, which disagrees with some literature statements, is important since for larger systems full-dimensional scattering calculations are currently not possible.
authors.affiliation: Université de Grenoble Alpes, IPAG, F-38000 Grenoble, France.|CNRS, IPAG, F-38000 Grenoble, France.
authors.forename: Alexandre
authors.initials: A
authors.lastname: Faure
authors.affiliation: Faculty of Chemistry, Nicolaus Copernicus University in Torun, Gagarina 7, PL-87-100 Torun, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Jankowski
authors.affiliation: Institut des Sciences Moleculaires, Université de Bordeaux, F-33405 Talence, France.
authors.forename: Thierry
authors.initials: T
authors.lastname: Stoecklin
authors.affiliation: Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Szalewicz