Phenomenological determination of the isomerization transition state energy of carbonyl sulfide
Abstract
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. [Science 350, 1338–1342 (2015)], introducing a new term to capture the anharmonicity change that characterizes quasilinear molecules.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (5)
Amine Rafik
Departamento de Ciencias Integradas y Centro de Estudios Avanzados en Física, Matemáticas y Computación, Universidad de Huelva 1 , Huelva 21071,
Jamil Khalouf-Rivera
Departamento de Ciencias Integradas y Centro de Estudios Avanzados en Física, Matemáticas y Computación, Universidad de Huelva 1 , Huelva 21071,
Francisco Pérez-Bernal
Departamento de Ciencias Integradas y Centro de Estudios Avanzados en Física, Matemáticas y Computación, Unidad Asociada GIFMAN, CSIC-UHU, Universidad de Huelva 3 , Huelva 21071,
Khadija Marakchi
Laboratory of Spectroscopy, Molecular Modeling, Materials, Nanomaterials, Water and Environment, LS3MN2E/CERNE2D, Faculty of Sciences, Mohammed V University in Rabat 2 , Rabat,
Miguel Carvajal
Dept. Ciencias Integradas, Facultad de Ciencias Experimentales, Centro de Estudios Avanzados en Física, Matemática y Computación, Unidad Asociada GIFMAN, CSIC-UHU, Universidad de Huelva 6 , Huelva, and , Granada,