Interactions and cold collisions of AlF in the ground and excited electronic states with He
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arXiv
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| Format: | Preprint |
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2024
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| author | Ganesan-Santhi, Sangami Frye, Matthew D. Gronowski, Marcin Tomza, Michał |
| author_facet | Ganesan-Santhi, Sangami Frye, Matthew D. Gronowski, Marcin Tomza, Michał |
| contents | Aluminium monofluoride (AlF) is a promising candidate for laser cooling and the production of dense ultracold molecular gases, thanks to its relatively high chemical stability and diagonal Frank-Condon factors. In this study, we examine the interactions and collisions of AlF in its $X^1Σ^+$, $a^3Π$, and $A^{1}Π$ electronic states with ground-state He using state-of-the-art \textit{ab initio} quantum chemistry techniques. We construct accurate potential energy surfaces (PESs) employing either the explicitly correlated coupled-cluster CCSD(T)-F12 method augmented by the CCSDT correction or the multireference configuration-interaction method for higher-excited electronic states. Subsequently, we employ these PESs in coupled-channel calculations to determine the scattering cross-sections for AlF+He collisions and bound states of the complex. We estimate the uncertainty of the calculated PESs and apply it to assess the uncertainty of the scattering results. We find a relatively low sensitivity of the cross-sections to the variation of the PESs, but the positions of shape resonances remain uncertain. The present results are relevant for further improvements and optimizations of buffer-gas cooling of AlF molecules. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_03276 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Interactions and cold collisions of AlF in the ground and excited electronic states with He Ganesan-Santhi, Sangami Frye, Matthew D. Gronowski, Marcin Tomza, Michał Chemical Physics Atomic Physics Aluminium monofluoride (AlF) is a promising candidate for laser cooling and the production of dense ultracold molecular gases, thanks to its relatively high chemical stability and diagonal Frank-Condon factors. In this study, we examine the interactions and collisions of AlF in its $X^1Σ^+$, $a^3Π$, and $A^{1}Π$ electronic states with ground-state He using state-of-the-art \textit{ab initio} quantum chemistry techniques. We construct accurate potential energy surfaces (PESs) employing either the explicitly correlated coupled-cluster CCSD(T)-F12 method augmented by the CCSDT correction or the multireference configuration-interaction method for higher-excited electronic states. Subsequently, we employ these PESs in coupled-channel calculations to determine the scattering cross-sections for AlF+He collisions and bound states of the complex. We estimate the uncertainty of the calculated PESs and apply it to assess the uncertainty of the scattering results. We find a relatively low sensitivity of the cross-sections to the variation of the PESs, but the positions of shape resonances remain uncertain. The present results are relevant for further improvements and optimizations of buffer-gas cooling of AlF molecules. |
| title | Interactions and cold collisions of AlF in the ground and excited electronic states with He |
| topic | Chemical Physics Atomic Physics |
| url | https://arxiv.org/abs/2405.03276 |