On the importance of full-dimensionality in low-energy molecular scattering calculations
| Author(s) | Faure,Alexandre | |
| Author(s) | Jankowski,Piotr | |
| Author(s) | Stoecklin,Thierry | |
| Author(s) | Szalewicz,Krzysztof | |
| Ordered Author | Alexandre Faure, Piotr Jankowski, Thierry Stoecklin & Krzysztof Szalewicz | |
| UD Author | Szalewicz, Krzysztof | |
| Date Accessioned | 2017-07-24T18:41:02Z | |
| Date Available | 2017-07-24T18:41:02Z | |
| Copyright Date | 2016, Rights Managed by Nature Publishing Group | |
| Publication Date | 6/23/16 | |
| Description | Publisher's PDF | |
| 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. | |
| Department | University of Delaware, Department of Physics and Astronomy | |
| Citation | 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 | |
| DOI | 10.1038/srep28449 | |
| ISSN | 2045-2322 | |
| URL | http://udspace.udel.edu/handle/19716/21579 | |
| Language | English | |
| Publisher | Nature Publishing Group | |
| dc.rights | CC BY 4.0 | |
| dc.source | Scientific Reports | |
| dc.source.uri | https://www.nature.com/srep/ | |
| Title | On the importance of full-dimensionality in low-energy molecular scattering calculations | |
| Type | Article |
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