On the importance of full-dimensionality in low-energy molecular scattering calculations
Date
6/23/16
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Nature Publishing Group
Abstract
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.
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Faure, A., Jankowski, P., Stoecklin, T., & Szalewicz, K. (2016). On the importance of full-dimensionality in low-energy molecular scattering calculations. Scientific Reports, 6, 28449. doi:10.1038/srep28449