Complete insensitivity to ab initio data -- A new perspective on modeling collision-induced absorption of noble gas atoms
Fuente:
arXiv
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866918072817811456 |
|---|---|
| author | Chandran, Nikhila Ambika Karman, Tijs |
| author_facet | Chandran, Nikhila Ambika Karman, Tijs |
| contents | In this study, we systematically investigate how the accuracy of CIA spectra depends on the quality of the ab initio data used. We evaluate quantitatively the impact of different quantum chemical methods and basis sets on spectral features, finding that even the lowest-level calculations are accurate to approximately 10 % at room temperature, and better at higher temperatures. This study also reveals a previously unreported double-peak structure for the He-Ne complex, which cannot be described by simple but commonly used single-exponential models for the short-range dipole. Our analysis shows that the range of internuclear distances relevant for CIA spectra varies with temperature, with short-range interactions becoming increasingly important at high temperatures. The long-range van der Waals induced dipoles never contribute. These findings provide new insights into the temperature-dependent behavior of CIA spectra and emphasize the importance of accurate modeling of short-range interactions for reliable astronomical modeling. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_22029 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Complete insensitivity to ab initio data -- A new perspective on modeling collision-induced absorption of noble gas atoms Chandran, Nikhila Ambika Karman, Tijs Chemical Physics Materials Science Atomic and Molecular Clusters Atomic Physics In this study, we systematically investigate how the accuracy of CIA spectra depends on the quality of the ab initio data used. We evaluate quantitatively the impact of different quantum chemical methods and basis sets on spectral features, finding that even the lowest-level calculations are accurate to approximately 10 % at room temperature, and better at higher temperatures. This study also reveals a previously unreported double-peak structure for the He-Ne complex, which cannot be described by simple but commonly used single-exponential models for the short-range dipole. Our analysis shows that the range of internuclear distances relevant for CIA spectra varies with temperature, with short-range interactions becoming increasingly important at high temperatures. The long-range van der Waals induced dipoles never contribute. These findings provide new insights into the temperature-dependent behavior of CIA spectra and emphasize the importance of accurate modeling of short-range interactions for reliable astronomical modeling. |
| title | Complete insensitivity to ab initio data -- A new perspective on modeling collision-induced absorption of noble gas atoms |
| topic | Chemical Physics Materials Science Atomic and Molecular Clusters Atomic Physics |
| url | https://arxiv.org/abs/2506.22029 |