Bound and autoionizing potential energy curves in the CH molecule
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
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| _version_ | 1866918216402468864 |
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| author | Hvizdos, David Forer, Joshua Kokoouline, Viatcheslav Greene, Chris H |
| author_facet | Hvizdos, David Forer, Joshua Kokoouline, Viatcheslav Greene, Chris H |
| contents | This article presents a method of computing bound state potential curves and autoionizing curves using fixed-nuclei R-matrix data extracted from the Quantemol-N software suite. It is a method based on two related approaches of multichannel quantum-defect theory. One is applying bound-state boundary conditions to closed-channel asymptotic solution matrices and the other is searching for resonance positions via eigenphase shift analysis. We apply the method to the CH molecule to produce dense potential-curve data sets presented as graphs and supplied as tables in the publication supplement. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2309_15215 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Bound and autoionizing potential energy curves in the CH molecule Hvizdos, David Forer, Joshua Kokoouline, Viatcheslav Greene, Chris H Chemical Physics This article presents a method of computing bound state potential curves and autoionizing curves using fixed-nuclei R-matrix data extracted from the Quantemol-N software suite. It is a method based on two related approaches of multichannel quantum-defect theory. One is applying bound-state boundary conditions to closed-channel asymptotic solution matrices and the other is searching for resonance positions via eigenphase shift analysis. We apply the method to the CH molecule to produce dense potential-curve data sets presented as graphs and supplied as tables in the publication supplement. |
| title | Bound and autoionizing potential energy curves in the CH molecule |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2309.15215 |