%0 Journal Article
%T On the importance of full-dimensionality in low-energy molecular scattering calculations
%+ Institut de Planétologie et d'Astrophysique de Grenoble (IPAG)
%+ Université de Bordeaux (UB)
%A Faure, Alexandre
%A Jankowski, Piotr
%A Stoecklin, Thierry
%A Szalewicz, Krzysztof
%< avec comité de lecture
%@ 2045-2322
%J Scientific Reports
%I Nature Publishing Group
%V 6
%8 2016
%D 2016
%Z 2016NatSR...628449F
%R 10.1038/srep28449
%Z Sciences of the Universe [physics]Journal articles
%X Scattering of H_{2} 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 H_{2}-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.
%G English
%2 https://insu.hal.science/insu-03691535/document
%2 https://insu.hal.science/insu-03691535/file/srep28449.pdf
%L insu-03691535
%U https://insu.hal.science/insu-03691535
%~ INSU
%~ UNIV-SAVOIE
%~ UGA
%~ CNRS
%~ INPG
%~ IRSTEA
%~ CNES
%~ OSUG
%~ IPAG
%~ AGREENIUM
%~ INRAE
%~ UGA-COMUE
%~ USMB-COMUE