RT Journal Article
T1 Phenomenological determination of the isomerization transition state energy of carbonyl sulfide
A1 Rafik, Amine
A1 Khalouf Rivera, Jamil
A1 Pérez Bernal, Francisco
A1 Marakchi, Khadija
A1 Carvajal Zaera, Miguel
AB 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 hasbeenshowntoaccuratelydescribecritical 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. [Science 350, 1338–1342 (2015)], introducing a new term to capture the anharmonicity change that characterizes quasilinear molecules.
PB American Institute of Physics
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2025
FD 2025-11-14
LK https://hdl.handle.net/10272/27401
UL https://hdl.handle.net/10272/27401
LA eng
NO Rafik, A., Khalouf-Rivera, J., Pérez-Bernal, F., Marakchi, K., & Carvajal, M. (2025). Phenomenological determination of the isomerization transition state energy of carbonyl sulfide. The Journal of Chemical Physics, 163(18). https://doi.org/10.1063/5.0292162
NO This research has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 872081 and Grant No. PID2022-136228NB-C21 funded by MICIU/AEI/10.13039/501100011033 and, as appropriate, by “ERDF A way of making Europe, by ERDF/EU,” by the European Union, or by the European Union NextGenerationEU/PRTR. This work was also partially supported by the Consejería de Universidad, Investigación e Innovación, Junta de Andalucía, and by the European Regional DevelopmentFund(ERDF2021–2027)underProject No. EPIT1462023. Computing resources supporting this work were provided by the CEAFMC and Universidad de Huelva High Performance Computer located in the Campus Universitario “El Carmen” and funded by FEDER/MINECOProject No. UNHU-15CE-2848.
DS Repositorio Institucional de la Universidad de Huelva
RD 1 jun 2026