Phenomenological characterization of the isomerization transition state of carbonyl sulfide
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866917087667027968 |
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| author | Rafik, Amine Khalouf-Rivera, Jamil Pérez-Bernal, F. Marakchi, Khadija Carvajal, Miguel |
| author_facet | Rafik, Amine Khalouf-Rivera, Jamil Pérez-Bernal, F. Marakchi, Khadija Carvajal, Miguel |
| contents | Signatures of excited-state quantum phase transitions in the bending degree of freedom of triatomic systems that undergo an isomerization reaction have been recently evinced. In this work, we study the carbonyl sulfide bending motion using an effective Hamiltonian within the two-dimensional limit of the vibron model framework, which has been shown to accurately describe critical phenomena in molecular bending spectra within experimental precision. To estimate the transition state energy barrier, we propose an improvement to a phenomenological formula proposed by Baraban et al.[1] , introducing a new term to capture the anharmonicity change that characterizes quasilinear molecules |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2507_14027 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Phenomenological characterization of the isomerization transition state of carbonyl sulfide Rafik, Amine Khalouf-Rivera, Jamil Pérez-Bernal, F. Marakchi, Khadija Carvajal, Miguel Chemical Physics Quantum Physics Signatures of excited-state quantum phase transitions in the bending degree of freedom of triatomic systems that undergo an isomerization reaction have been recently evinced. In this work, we study the carbonyl sulfide bending motion using an effective Hamiltonian within the two-dimensional limit of the vibron model framework, which has been shown to accurately describe critical phenomena in molecular bending spectra within experimental precision. To estimate the transition state energy barrier, we propose an improvement to a phenomenological formula proposed by Baraban et al.[1] , introducing a new term to capture the anharmonicity change that characterizes quasilinear molecules |
| title | Phenomenological characterization of the isomerization transition state of carbonyl sulfide |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2507.14027 |